1-{[(3-chloro-4-methylphenyl)carbamoyl]amino}-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 454294
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11-6-7-12(10-13(11)17)19-15(22)20-16(14(21)18-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: YPSQBJITISZZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3-chloro-4-methylphenyl)carbamoyl]amino}-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: 1-{[(3-chloro-4-methylphenyl)carbamoyl]amino}-N-methylcyclohexane-1-carboxamide
• 别名: 1-({[(3-chloro-4-methylphenyl)amino]carbonyl}amino)-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.508826
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1406872
• LogD (pH = 7.4): 3.140687
• Log P: 3.1406872
• 摩尔折射率: 88.1979 cm^3
• 极化性: 33.373566 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.16
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3