N-[(6-methylpyridin-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 493389
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(ccc1)C)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-3-2-4-15(23-13)12-22-20(27)14-5-10-19-18(11-14)24-21(28)25(19)16-6-8-17(26)9-7-16/h2-5,10-11,16-17,26H,6-9,12H2,1H3,(H,22,27)(H,24,28)/t16-,17-
• InChIKey: RPNMENFBXHTPSS-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.310572
• LogD (pH = 7.4): 1.3957137
• Log P: 1.3969198
• 摩尔折射率: 106.2945 cm^3
• 极化性: 39.85016 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: 1.26
• LOG S: -2.42
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4