2-({[(3-carboxyphenyl)methyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225384
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: C(=O)(c1c(CC(=O)NCc2cc(C(=O)O)ccc2)cccc1)O
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H15NO5/c19-15(9-12-5-1-2-7-14(12)17(22)23)18-10-11-4-3-6-13(8-11)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: FERFLRUOTHNNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-carboxyphenyl)methyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[(3-carboxyphenyl)methyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281294
• PubChem CID: 56763589

理论计算性质

• Acid pKa: 3.630903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0651946
• LogD (pH = 7.4): -4.3118567
• Log P: 2.0673666
• 摩尔折射率: 83.2095 cm^3
• 极化性: 31.342972 Å^3
• 极化表面积: 103.7 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