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

• ChemBase编号: 819982
• 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)NCCc1cc(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)NCCc1cccc(c1)C
• InChI: InChI=1S/C23H27N3O3/c1-15-3-2-4-16(13-15)11-12-24-22(28)17-5-10-21-20(14-17)25-23(29)26(21)18-6-8-19(27)9-7-18/h2-5,10,13-14,18-19,27H,6-9,11-12H2,1H3,(H,24,28)(H,25,29)/t18-,19-
• InChIKey: NLCBOTPEANNYPD-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylphenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3-methylphenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-[2-(3-methylphenyl)ethyl]-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): 3.2038326
• LogD (pH = 7.4): 3.203831
• Log P: 3.2038329
• 摩尔折射率: 114.1783 cm^3
• 极化性: 42.5736 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: 2.68
• LOG S: -5.25
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5