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

• ChemBase编号: 225168
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: c1(c(NC(=O)Cc2c(C(=O)O)cccc2)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H14N2O4/c17-15(20)12-7-3-4-8-13(12)18-14(19)9-10-5-1-2-6-11(10)16(21)22/h1-8H,9H2,(H2,17,20)(H,18,19)(H,21,22)
• InChIKey: DLYFDYUQDZWVKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281078
• PubChem CID: 56723725

理论计算性质

• Acid pKa: 3.8516016
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.55114245
• LogD (pH = 7.4): -1.0344075
• Log P: 2.203519
• 摩尔折射率: 81.9775 cm^3
• 极化性: 29.993673 Å^3
• 极化表面积: 109.49 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