2-{[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

• ChemBase编号: 828184
• 分子式: C18H16ClNO6
• 平均质量: 377.77574
• 单一同位素质量: 377.06661492
• SMILES: c12NC(=O)CC(c3cc(c(c(c3)OC)O)Cl)c1ccc(c2)OCC(=O)O
• Canonical SMILES: COc1cc(cc(c1O)Cl)C1CC(=O)Nc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C18H16ClNO6/c1-25-15-5-9(4-13(19)18(15)24)12-7-16(21)20-14-6-10(2-3-11(12)14)26-8-17(22)23/h2-6,12,24H,7-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: YIWCKBMGQSKOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid
• IUPAC传统名: {[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy}acetic acid
• 别名: {[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2610896
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.18040372
• LogD (pH = 7.4): -1.0675298
• Log P: 2.400562
• 摩尔折射率: 94.6262 cm^3
• 极化性: 35.923115 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 5