2-{4-[4-(dimethylcarbamoyl)phenyl]phenyl}acetic acid

• ChemBase编号: 597571
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: C(=O)(c1ccc(c2ccc(CC(=O)O)cc2)cc1)N(C)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C17H17NO3/c1-18(2)17(21)15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(19)20/h3-10H,11H2,1-2H3,(H,19,20)
• InChIKey: PNDFYMXSXHPYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylcarbamoyl)phenyl]phenyl}acetic acid
• IUPAC传统名: {4-[4-(dimethylcarbamoyl)phenyl]phenyl}acetic acid
• 别名: {4'-[(dimethylamino)carbonyl]biphenyl-4-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.430782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4529575
• LogD (pH = 7.4): -0.30787337
• Log P: 2.556212
• 摩尔折射率: 81.3736 cm^3
• 极化性: 31.979515 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 1.77
• LOG S: -2.78
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4