3-{4-[(dimethylcarbamoyl)amino]phenyl}-4-methoxy-N-methylbenzamide

• ChemBase编号: 476519
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(Nc1ccc(c2cc(C(=O)NC)ccc2OC)cc1)N(C)C
• Canonical SMILES: COc1ccc(cc1c1ccc(cc1)NC(=O)N(C)C)C(=O)NC
• InChI: InChI=1S/C18H21N3O3/c1-19-17(22)13-7-10-16(24-4)15(11-13)12-5-8-14(9-6-12)20-18(23)21(2)3/h5-11H,1-4H3,(H,19,22)(H,20,23)
• InChIKey: VLRAXKXHWBYRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(dimethylcarbamoyl)amino]phenyl}-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-{4-[(dimethylcarbamoyl)amino]phenyl}-4-methoxy-N-methylbenzamide
• 别名: 4'-{[(dimethylamino)carbonyl]amino}-6-methoxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8886329
• LogD (pH = 7.4): 1.8886328
• Log P: 1.8886333
• 摩尔折射率: 94.9656 cm^3
• 极化性: 36.31783 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4