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

• ChemBase编号: 633637
• 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)NCCn1cncc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCn1cncc1
• InChI: InChI=1S/C19H23N5O3/c25-15-4-2-14(3-5-15)24-17-6-1-13(11-16(17)22-19(24)27)18(26)21-8-10-23-9-7-20-12-23/h1,6-7,9,11-12,14-15,25H,2-5,8,10H2,(H,21,26)(H,22,27)/t14-,15-
• InChIKey: SLJNIIPBLRLIHF-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.052481208
• LogD (pH = 7.4): 0.5168159
• Log P: 0.584204
• 摩尔折射率: 101.71 cm^3
• 极化性: 37.67126 Å^3
• 极化表面积: 99.49 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: 3
• Log P: 0.08
• LOG S: -2.95
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 5