3-chloro-4-{3-[1-(dimethylamino)ethyl]phenyl}benzoic acid

• ChemBase编号: 351988
• 分子式: C17H18ClNO2
• 平均质量: 303.78332
• 单一同位素质量: 303.1026065
• SMILES: c1(c(cc(C(=O)O)cc1)Cl)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(cc1Cl)C(=O)O)N(C)C
• InChI: InChI=1S/C17H18ClNO2/c1-11(19(2)3)12-5-4-6-13(9-12)15-8-7-14(17(20)21)10-16(15)18/h4-11H,1-3H3,(H,20,21)
• InChIKey: SFKXWWHNXSAKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{3-[1-(dimethylamino)ethyl]phenyl}benzoic acid
• IUPAC传统名: 3-chloro-4-{3-[1-(dimethylamino)ethyl]phenyl}benzoic acid
• 别名: 2-chloro-3'-[1-(dimethylamino)ethyl]biphenyl-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.922837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5006068
• LogD (pH = 7.4): 1.5061132
• Log P: 1.5082301
• 摩尔折射率: 86.2167 cm^3
• 极化性: 34.36811 Å^3
• 极化表面积: 40.54 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: 4.75
• LOG S: -5.47
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4