2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid

• ChemBase编号: 3612
• 分子式: C19H13NO5
• 平均质量: 335.31022
• 单一同位素质量: 335.07937252
• SMILES: OC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1cccc2
• Canonical SMILES: OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
• InChIKey: WQWCUHJIERBOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid
• IUPAC传统名: 2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid
• 别名: Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid

登记号

• PubChem SID: 46506987; 160967050
• PubChem CID: 447411

理论计算性质

JChem

• Acid pKa: 2.5180373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5395225
• LogD (pH = 7.4): -3.5595157
• Log P: 3.3396344
• 摩尔折射率: 89.3158 cm^3
• 极化性: 35.123135 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -4.6
• 溶解度: 8.42e-03 g/l

详细说明

DrugBank - DB03982

Drug information: experimental