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

• ChemBase编号: 676257
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1ccc(F)cc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O3/c23-16-4-1-14(2-5-16)11-12-24-21(28)15-3-10-20-19(13-15)25-22(29)26(20)17-6-8-18(27)9-7-17/h1-5,10,13,17-18,27H,6-9,11-12H2,(H,24,28)(H,25,29)/t17-,18-
• InChIKey: LGICHEAYSJHZJE-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)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): 2.8331132
• LogD (pH = 7.4): 2.8331115
• Log P: 2.8331134
• 摩尔折射率: 109.3535 cm^3
• 极化性: 40.504333 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: 2.27
• LOG S: -4.98
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5