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

• ChemBase编号: 648636
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c12c(NC(=O)CC1c1c(nccc1)OC)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1cccnc1OC
• InChI: InChI=1S/C16H16N2O4/c1-21-14-6-11-10(9-4-3-5-17-16(9)22-2)7-15(20)18-12(11)8-13(14)19/h3-6,8,10,19H,7H2,1-2H3,(H,18,20)
• InChIKey: XGGCSAFMCFXZMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6945482
• LogD (pH = 7.4): 1.6926881
• Log P: 1.6953192
• 摩尔折射率: 81.8934 cm^3
• 极化性: 30.683407 Å^3
• 极化表面积: 80.68 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: 2
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3