C42H39N3O8 Poko Asiyen
| Pwopriyete fizik kle yo | Valè | Kondisyon |
| Pwa molekilè | 713,78 | - |
| Dansite (Prevwa) | 1.315±0.06 g/cm3 | Tanperati: 20 °C; Press: 760 Torr |
| pKa (Prevwa) | 8.23±0.10 | Tanperati ki pi asid: 25 °C |
Canonical SMILES 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
Souri izomerik
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,23-24,26H2,1-2H3,(H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
InChI kle
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Pwopriyete ki disponib |
| Byolojik |
| Pwopriyete ki disponib |
| Chimik |
| Dansite |
| Lipinski |
| Estrikti ki gen rapò |
Byolojik
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 41700 | pH 1; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 41700 | pH 2; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 41700 | pH 3; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 41700 | pH 4; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 41700 | pH 5; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 41200 | pH 6; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 36900 | pH 7; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 18100 | pH 8; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 3290 | pH 9; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 718 | pH 10; Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chimik
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 70600 | pH 1; Tanperati: 25 °C | (1) ACD |
| Koc | 70600 | pH 2; Tanperati: 25 °C | (1) ACD |
| Koc | 70600 | pH 3; Tanperati: 25 °C | (1) ACD |
| Koc | 70600 | pH 4; Tanperati: 25 °C | (1) ACD |
| Koc | 70500 | pH 5; Tanperati: 25 °C | (1) ACD |
| Koc | 69700 | pH 6; Tanperati: 25 °C | (1) ACD |
| Koc | 62400 | pH 7; Tanperati: 25 °C | (1) ACD |
| Koc | 30600 | pH 8; Tanperati: 25 °C | (1) ACD |
| Koc | 5560 | pH 9; Tanperati: 25 °C | (1) ACD |
| Koc | 1210 | pH 10; Tanperati: 25 °C | (1) ACD |
| logD | 6.38 | pH 1; Tanperati: 25 °C | (1) ACD |
| logD | 6.38 | pH 2; Tanperati: 25 °C | (1) ACD |
| logD | 6.38 | pH 3; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| logD | 6.38 | pH 4; Tanperati: 25 °C | (1) ACD |
| logD | 6.38 | pH 5; Tanperati: 25 °C | (1) ACD |
| logD | 6.38 | pH 6; Tanperati: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Tanperati: 25 °C | (1) ACD |
| logD | 6.02 | pH 8; Tanperati: 25 °C | (1) ACD |
| logD | 5.28 | pH 9; Tanperati: 25 °C | (1) ACD |
| logD | 4.62 | pH 10; Tanperati: 25 °C | (1) ACD |
| logP | 6.382±0.644 | Tanperati: 25 °C | (1) ACD |
| Mass Intrinsèque Solibilite | 5.1 x 10-7 g/L | Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.1 x 10-7 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.1 x 10-7 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.1 x 10-7 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.1 x 10-7 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.1 x 10-7 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.1 x 10-7 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.7 x 10-7 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 1.1 x 10-6 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 6.4 x 10-6 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 2.9 x 10-5 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 5.7 x 10-7 g/L | Dlo san tampon pH 7.00; Tanperati: 25 °C | (1) ACD |
| Solibilite intrinsèque molè | 7.1 x 10-10 mol/L | Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.1 x 10-10 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.1 x 10-10 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.1 x 10-10 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.1 x 10-10 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.1 x 10-10 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.2 x 10-10 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 8.0 x 10-10 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.6 x 10-9 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 9.0 x 10-9 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 4.1 x 10-8 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 8.0 x 10-10 mol/L | Dlo san tampon pH 7.00; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Pwa molekilè | 713,78 | ||
| pKa | 8.23±0.10 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dansite
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.315±0.06 g/cm3 | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
| Volim molè | 542.7±3.0 cm3/mol | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 13 | (1) ACD | |
| H Aseptè | 11 | (1) ACD | |
| H Donatè | 3 | (1) ACD | |
| H Sòm donatè/akseptè | 14 | (1) ACD | |
| logP | 6.382±0.644 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 713,78 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Zòn Sifas Polè | 136 A2 | (1) ACD | |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN
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