methyl 2-[2-(6-hydroxy-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy]acetate

• ChemBase编号: 401054
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c12c(NC(=O)CC1c1c(OCC(=O)OC)cccc1)cc(c(c2)O)OC
• Canonical SMILES: COC(=O)COc1ccccc1C1CC(=O)Nc2c1cc(O)c(c2)OC
• InChI: InChI=1S/C19H19NO6/c1-24-17-9-14-13(7-15(17)21)12(8-18(22)20-14)11-5-3-4-6-16(11)26-10-19(23)25-2/h3-7,9,12,21H,8,10H2,1-2H3,(H,20,22)
• InChIKey: JMTFIILIZPHNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(6-hydroxy-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy]acetate
• IUPAC传统名: methyl 2-[2-(6-hydroxy-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)phenoxy]acetate
• 别名: methyl [2-(6-hydroxy-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy]acetate

理论计算性质

JChem

• Acid pKa: 9.833672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9423914
• LogD (pH = 7.4): 1.9408251
• Log P: 1.9424114
• 摩尔折射率: 94.5905 cm^3
• 极化性: 36.04807 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6