2-({[4-(2-methylpropanamido)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225297
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(Nc1ccc(NC(=O)Cc2c(C(=O)O)cccc2)cc1)C(C)C
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C19H20N2O4/c1-12(2)18(23)21-15-9-7-14(8-10-15)20-17(22)11-13-5-3-4-6-16(13)19(24)25/h3-10,12H,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: IKIGEPYETUCASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(2-methylpropanamido)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[4-(2-methylpropanamido)phenyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281207
• PubChem CID: 56763511

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5317347
• LogD (pH = 7.4): -0.05381223
• Log P: 3.1841114
• 摩尔折射率: 96.9635 cm^3
• 极化性: 35.697933 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds