7-hydroxy-4-(3-hydroxy-6-methylpyridin-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 765413
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)OC)O)c1nc(ccc1O)C
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1nc(C)ccc1O
• InChI: InChI=1S/C16H16N2O4/c1-8-3-4-12(19)16(17-8)10-6-15(21)18-11-7-13(20)14(22-2)5-9(10)11/h3-5,7,10,19-20H,6H2,1-2H3,(H,18,21)
• InChIKey: LIHZYLLJMWWLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.827336
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1373088
• LogD (pH = 7.4): 1.1993215
• Log P: 1.2162209
• 摩尔折射率: 81.2912 cm^3
• 极化性: 30.537 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.39
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 2