2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid

• ChemBase编号: 4946
• 分子式: C19H13NO6
• 平均质量: 351.30962
• 单一同位素质量: 351.07428714
• SMILES: OC(=O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12
• Canonical SMILES: Oc1ccc2c(c1)c(ccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O
• InChI: InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
• InChIKey: IGOULVZYQKJJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid
• IUPAC传统名: 2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid
• 别名: 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID

登记号

• PubChem SID: 160968378; 99443766
• PubChem CID: 447695

理论计算性质

JChem

• Acid pKa: 2.358619
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9821597
• LogD (pH = 7.4): -3.8727167
• Log P: 3.0360692
• 摩尔折射率: 91.2967 cm^3
• 极化性: 35.745277 Å^3
• 极化表面积: 115.14 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: 3.12
• LOG S: -3.9
• 溶解度: 4.39e-02 g/l

详细说明

DrugBank - DB07295

Drug information: experimental