2-oxo-N-(pyridin-4-ylmethyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 665258
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ccncc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H22N4O3/c25-16-4-2-15(3-5-16)24-18-6-1-14(11-17(18)23-20(24)27)19(26)22-12-13-7-9-21-10-8-13/h1,6-11,15-16,25H,2-5,12H2,(H,22,26)(H,23,27)/t15-,16-
• InChIKey: PZNMNDQVTMJDOM-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(pyridin-4-ylmethyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-oxo-N-(pyridin-4-ylmethyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-2-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.729371
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0743935
• LogD (pH = 7.4): 1.1824548
• Log P: 1.1840779
• 摩尔折射率: 102.2252 cm^3
• 极化性: 38.08761 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -1.85
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4