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

• ChemBase编号: 387054
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1ccccc1)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)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H27N3O3/c1-25(14-13-16-5-3-2-4-6-16)22(28)17-7-12-21-20(15-17)24-23(29)26(21)18-8-10-19(27)11-9-18/h2-7,12,15,18-19,27H,8-11,13-14H2,1H3,(H,24,29)/t18-,19-
• InChIKey: DLGTXEXYSLUDKF-WGSAOQKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9140873
• LogD (pH = 7.4): 2.9140856
• Log P: 2.9140875
• 摩尔折射率: 114.0338 cm^3
• 极化性: 42.65011 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.37
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 5