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

• ChemBase编号: 225344
• 分子式: C16H13NO5
• 平均质量: 299.27812
• 单一同位素质量: 299.07937252
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13NO5/c18-14(9-11-3-1-2-4-13(11)16(21)22)17-12-7-5-10(6-8-12)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
• InChIKey: NUNCBUFSOBKLBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281254
• PubChem CID: 10266739

理论计算性质

• Acid pKa: 3.6779017
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.64866817
• LogD (pH = 7.4): -3.9378293
• Log P: 2.3604617
• 摩尔折射率: 80.1553 cm^3
• 极化性: 29.503595 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 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