3-{[2-(dimethylamino)ethyl][(4-methylphenyl)methyl]carbamoyl}benzoic acid

• ChemBase编号: 351438
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCN(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)C(=O)O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C20H24N2O3/c1-15-7-9-16(10-8-15)14-22(12-11-21(2)3)19(23)17-5-4-6-18(13-17)20(24)25/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: FPZUNXRSJGVZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)ethyl][(4-methylphenyl)methyl]carbamoyl}benzoic acid
• IUPAC传统名: 3-{[2-(dimethylamino)ethyl][(4-methylphenyl)methyl]carbamoyl}benzoic acid
• 别名: 3-{[[2-(dimethylamino)ethyl](4-methylbenzyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8821404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45158058
• LogD (pH = 7.4): 0.4303578
• Log P: 0.45657572
• 摩尔折射率: 99.8589 cm^3
• 极化性: 37.570866 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7