4-{4-[(dimethylcarbamoyl)amino]phenyl}-N-methylbenzamide

• ChemBase编号: 535985
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(Nc1ccc(c2ccc(C(=O)NC)cc2)cc1)N(C)C
• Canonical SMILES: CNC(=O)c1ccc(cc1)c1ccc(cc1)NC(=O)N(C)C
• InChI: InChI=1S/C17H19N3O2/c1-18-16(21)14-6-4-12(5-7-14)13-8-10-15(11-9-13)19-17(22)20(2)3/h4-11H,1-3H3,(H,18,21)(H,19,22)
• InChIKey: PDOQSSKCBUZHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylcarbamoyl)amino]phenyl}-N-methylbenzamide
• IUPAC传统名: 4-{4-[(dimethylcarbamoyl)amino]phenyl}-N-methylbenzamide
• 别名: 4'-{[(dimethylamino)carbonyl]amino}-N-methylbiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0463042
• LogD (pH = 7.4): 2.046304
• Log P: 2.0463045
• 摩尔折射率: 88.5024 cm^3
• 极化性: 33.80608 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.57
• LOG S: -2.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3