2-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid

• ChemBase编号: 688435
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: c12C(c3c(C(=O)O)cccc3)CC(=O)Nc1cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccccc1C(=O)O
• InChI: InChI=1S/C17H15NO5/c1-23-15-6-12-11(7-16(20)18-13(12)8-14(15)19)9-4-2-3-5-10(9)17(21)22/h2-6,8,11,19H,7H2,1H3,(H,18,20)(H,21,22)
• InChIKey: NPKMKLUSAJJMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid
• IUPAC传统名: 2-(7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzoic acid
• 别名: 2-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8516643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48144114
• LogD (pH = 7.4): -1.1067245
• Log P: 2.1337883
• 摩尔折射率: 84.5298 cm^3
• 极化性: 31.400148 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.1
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3