![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-un, 2-[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-un, 2-[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Delwedd dan Sylw](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-un, 2-[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 542.58 | - |
| Berwbwynt (Rhagweld) | 692.9 ±65.0 °C | Gwasg: 760 Torr |
| Dwysedd (Rhagweld) | 1.33 ± 0.1 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr |
| pKa (Rhagweld) | 12.51±0.60 | Tymheredd Mwyaf Asidig: 25 °C |
Canonaidd gwenu O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20- 7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
Allwedd InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Enw Arall ar y Sylwedd hwn
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Sbectra ar gael
1H NMR
13C NMR
Offeren
| Eiddo ar gael |
| Biolegol |
| Cemegol |
| Dwysedd |
| Lipinski |
| Strwythur Cysylltiedig |
| Thermol |
Biolegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Bio-ganolbwyntio | 2800 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2800 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 2790 | pH 10; Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cemegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 10200 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 10200 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Torfol | 3.6 x 10-4 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 3.6 x 10-4 g/L | Dŵr heb ei glustogi pH 7.00; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid molar | 6.6 x 10-7 mol/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.7 x 10-7 mol/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 6.6 x 10-7 mol/L | Dŵr heb ei glustogi pH 7.00; Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 542.58 | ||
| pKa | 12.51±0.60 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Tymheredd Mwyaf Sylfaenol: 25 °C | (1) ACD |
| Pwysedd Anwedd | 3.73 x 10-20 Torr | Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dwysedd
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.33 ± 0.1 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
| Cyfrol Molar | 404.9 ±7.0 cm3/mol | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroadwy | 9 | (1) ACD | |
| H Derbynwyr | 9 | (1) ACD | |
| H Rhoddwyr | 1 | (1) ACD | |
| H Swm Rhoddwr/Derbynnydd | 10 | (1) ACD | |
| logP | 4.839±0.618 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 542.58 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Strwythur Cysylltiedig
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Arwynebedd Pegynol | 99.1 A2 | (1) ACD | |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Berwbwynt | 692.9 ±65.0 °C | Gwasg: 760 Torr | (1) ACD |
| Enthalpi o Anweddu | 106.61 ±3.0 kJ/mol | Gwasg: 760 Torr | (1) ACD |
| Pwynt fflach | 372.8±34.3 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Sbectra ar gael
1H NMR
13C NMR
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