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

• ChemBase编号: 225671
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C17H15NO5/c19-15(10-12-3-1-2-4-14(12)17(22)23)18-13-7-5-11(6-8-13)9-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: FUGVAYLBJFWJBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281581
• PubChem CID: 71753450

理论计算性质

• Acid pKa: 3.598108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.79322904
• LogD (pH = 7.4): -4.0220265
• Log P: 2.3406272
• 摩尔折射率: 84.2067 cm^3
• 极化性: 31.359745 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