(1r,4r)-4-{[2-(3-chloro-4-hydroxyphenyl)acetamido]methyl}-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 573183
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)([C@H]1CC[C@H](CNC(=O)Cc2cc(c(cc2)O)Cl)CC1)NC
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H23ClN2O3/c1-19-17(23)13-5-2-11(3-6-13)10-20-16(22)9-12-4-7-15(21)14(18)8-12/h4,7-8,11,13,21H,2-3,5-6,9-10H2,1H3,(H,19,23)(H,20,22)/t11-,13-
• InChIKey: CHAOTGQDVXNJIF-AULYBMBSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(3-chloro-4-hydroxyphenyl)acetamido]methyl}-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-{[2-(3-chloro-4-hydroxyphenyl)acetamido]methyl}-N-methylcyclohexane-1-carboxamide
• 别名: trans-4-({[(3-chloro-4-hydroxyphenyl)acetyl]amino}methyl)-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.93326
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0803804
• LogD (pH = 7.4): 1.971274
• Log P: 2.081968
• 摩尔折射率: 89.574 cm^3
• 极化性: 34.795895 Å^3
• 极化表面积: 78.43 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: 0.57
• LOG S: -1.58
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5