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

• ChemBase编号: 789257
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1c(Cl)cccc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O3/c23-18-4-2-1-3-14(18)11-12-24-21(28)15-5-10-20-19(13-15)25-22(29)26(20)16-6-8-17(27)9-7-16/h1-5,10,13,16-17,27H,6-9,11-12H2,(H,24,28)(H,25,29)/t16-,17-
• InChIKey: DDYZAUYMRJFZTB-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730583
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.294456
• LogD (pH = 7.4): 3.294454
• Log P: 3.294456
• 摩尔折射率: 113.9419 cm^3
• 极化性: 42.700256 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.81
• LOG S: -5.48
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5