N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 726476
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1nc[nH]c1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H23N5O3/c25-15-4-2-14(3-5-15)24-17-6-1-12(9-16(17)23-19(24)27)18(26)21-8-7-13-10-20-11-22-13/h1,6,9-11,14-15,25H,2-5,7-8H2,(H,20,22)(H,21,26)(H,23,27)/t14-,15-
• InChIKey: PUJNLSYXHGEVRP-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.576681
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.18733382
• LogD (pH = 7.4): 0.54973644
• Log P: 0.60176486
• 摩尔折射率: 101.5141 cm^3
• 极化性: 37.670773 Å^3
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.16
• LOG S: -2.95
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 5