2-hydroxy-4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid

• ChemBase编号: 180714
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c1(c(cc(Nc2c3c(nc(c2)C)ccc(c3)OC)cc1)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(Nc1ccc(c(c1)O)C(=O)O)cc(n2)C
• InChI: InChI=1S/C18H16N2O4/c1-10-7-16(14-9-12(24-2)4-6-15(14)19-10)20-11-3-5-13(18(22)23)17(21)8-11/h3-9,21H,1-2H3,(H,19,20)(H,22,23)
• InChIKey: BJUCJAUTDTVKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid
• IUPAC传统名: 2-hydroxy-4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid

登记号

• PubChem SID: 164236624
• PubChem CID: 927478

理论计算性质

• Acid pKa: 3.3621123
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5134571
• LogD (pH = 7.4): 1.4267689
• Log P: 1.5093963
• 摩尔折射率: 88.7573 cm^3
• 极化性: 34.87242 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 4
• 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