C42H39N3O8 Heb ei Aseinio Eto
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 713.78 | - |
| Dwysedd (Rhagfynegedig) | 1.315±0.06 g/cm3 | Tymheredd: 20 °C; Gwasgedd: 760 Torr |
| pKa (Rhagfynegedig) | 8.23±0.10 | Tymheredd Mwyaf Asidig: 25 °C |
GWÊNAU Canonaidd O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7)C(O)C4
GWÊNAU Isomerig
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C(=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C 7=CC=CC=C7
InChI
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5 -13-29,31-17-21-33(51-2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-27-9-6-7-14-34(27)28/h3-22,25,36-38,46H,23-24,H (H,44,48,49)/t36-,37+,38+/m0/s1
Allwedd InChI
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Eiddo sydd ar gael |
| Biolegol |
| Eiddo sydd ar gael |
| Cemegol |
| Dwysedd |
| Lipinski |
| Cysylltiedig â Strwythur |
Biolegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Biogrynodiad | 41700 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 41700 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 41700 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 41700 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 41700 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 41200 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 36900 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 18100 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 3290 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Ffactor Biogrynodiad | 718 | pH 10; Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cemegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 70600 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Koc | 70600 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Koc | 70600 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Koc | 70600 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Koc | 70500 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Koc | 69700 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Koc | 62400 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Koc | 30600 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Koc | 5560 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Koc | 1210 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logD | 6.38 | pH 1; Tymheredd: 25 °C | (1) ACD |
| logD | 6.38 | pH 2; Tymheredd: 25 °C | (1) ACD |
| logD | 6.38 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| logD | 6.38 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | 6.38 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | 6.38 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | 6.02 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | 5.28 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | 4.62 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | 6.382±0.644 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Màs | 5.1 x 10-7 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.1 x 10-7 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.1 x 10-7 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.1 x 10-7 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.1 x 10-7 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.1 x 10-7 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.1 x 10-7 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.7 x 10-7 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 1.1 x 10-6 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 6.4 x 10-6 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 2.9 x 10-5 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Màs | 5.7 x 10-7 g/L | Dŵr Heb ei Gluffio pH 7.00; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Molar | 7.1 x 10-10 mol/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 7.1 x 10-10 mol/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 7.1 x 10-10 mol/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 7.1 x 10-10 mol/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 7.1 x 10-10 mol/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 7.1 x 10-10 mol/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 7.2 x 10-10 mol/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 8.0 x 10-10 mol/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 1.6 x 10-9 mol/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 9.0 x 10-9 mol/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 4.1 x 10-8 mol/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 8.0 x 10-10 mol/L | Dŵr Heb ei Gluffio pH 7.00; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Pwysau Moleciwlaidd | 713.78 | ||
| pKa | 8.23±0.10 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Tymheredd Mwyaf Sylfaenol: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dwysedd
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.315±0.06 g/cm3 | Tymheredd: 20 °C; Gwasgedd: 760 Torr | (1) ACD |
| Cyfaint Molar | 542.7±3.0 cm3/mol | Tymheredd: 20 °C; Gwasgedd: 760 Torr | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroi'n Rhydd | 13 | (1) ACD | |
| Derbynyddion H | 11 | (1) ACD | |
| Rhoddwyr H | 3 | (1) ACD | |
| Swm Rhoddwr/Derbynydd H | 14 | (1) ACD | |
| logP | 6.382±0.644 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 713.78 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cysylltiedig â Strwythur
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Arwynebedd Wyneb Pegynol | 136 A2 | (1) ACD | |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra sydd ar gael
1H NMR
13C NMR




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