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

• ChemBase编号: 772266
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c3c(ccc1)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)NCc1cccc2c1cccc2
• InChI: InChI=1S/C25H25N3O3/c29-20-11-9-19(10-12-20)28-23-13-8-17(14-22(23)27-25(28)31)24(30)26-15-18-6-3-5-16-4-1-2-7-21(16)18/h1-8,13-14,19-20,29H,9-12,15H2,(H,26,30)(H,27,31)/t19-,20-
• InChIKey: CQUCZNDDNFQFDH-MXVIHJGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.72959
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3912268
• LogD (pH = 7.4): 3.391225
• Log P: 3.391227
• 摩尔折射率: 120.8323 cm^3
• 极化性: 46.466316 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 3.52
• LOG S: -5.52
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4