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

• ChemBase编号: 578329
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1Cc3c(C1)cccc3)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O3/c27-19-8-6-18(7-9-19)26-21-10-5-16(13-20(21)25-23(26)29)22(28)24-17-11-14-3-1-2-4-15(14)12-17/h1-5,10,13,17-19,27H,6-9,11-12H2,(H,24,28)(H,25,29)/t18-,19-
• InChIKey: KNFJTJCWEOHFMW-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7318535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7900667
• LogD (pH = 7.4): 2.790065
• Log P: 2.790067
• 摩尔折射率: 112.1169 cm^3
• 极化性: 41.922024 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -5.07
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3