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

• ChemBase编号: 225356
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C16H14N2O4/c17-15(20)11-5-3-6-12(8-11)18-14(19)9-10-4-1-2-7-13(10)16(21)22/h1-8H,9H2,(H2,17,20)(H,18,19)(H,21,22)
• InChIKey: RIQPIJDEMBYPMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281266
• PubChem CID: 56763563

理论计算性质

• Acid pKa: 3.851603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09885754
• LogD (pH = 7.4): -1.6844045
• Log P: 1.5535192
• 摩尔折射率: 81.9775 cm^3
• 极化性: 29.992044 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