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

• ChemBase编号: 776325
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC)c1cnc(cc1)OC
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1ccc(nc1)OC
• InChI: InChI=1S/C17H18N2O3/c1-3-22-12-5-6-13-14(9-16(20)19-15(13)8-12)11-4-7-17(21-2)18-10-11/h4-8,10,14H,3,9H2,1-2H3,(H,19,20)
• InChIKey: SANQYCDOSPNPDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3550441
• LogD (pH = 7.4): 2.3556838
• Log P: 2.3556924
• 摩尔折射率: 84.6611 cm^3
• 极化性: 31.893528 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.75
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4