4-{4-[(cyclopropylcarbamoyl)amino]phenyl}-N,N-dimethylbenzamide

• ChemBase编号: 591317
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(NC1CC1)Nc1ccc(c2ccc(C(=O)N(C)C)cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1ccc(cc1)NC(=O)NC1CC1)C
• InChI: InChI=1S/C19H21N3O2/c1-22(2)18(23)15-5-3-13(4-6-15)14-7-9-16(10-8-14)20-19(24)21-17-11-12-17/h3-10,17H,11-12H2,1-2H3,(H2,20,21,24)
• InChIKey: ZYFCMAAGAYXXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(cyclopropylcarbamoyl)amino]phenyl}-N,N-dimethylbenzamide
• IUPAC传统名: 4-{4-[(cyclopropylcarbamoyl)amino]phenyl}-N,N-dimethylbenzamide
• 别名: 4'-{[(cyclopropylamino)carbonyl]amino}-N,N-dimethylbiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.506686
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.511869
• LogD (pH = 7.4): 2.5118687
• Log P: 2.511869
• 摩尔折射率: 95.7136 cm^3
• 极化性: 36.760853 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4