6-ethoxy-3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 766957
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C20H24N4O3/c1-3-26-17-4-5-18-15(11-17)10-16(20(25)22-18)12-24-8-6-14(7-9-24)19-21-13(2)27-23-19/h4-5,10-11,14H,3,6-9,12H2,1-2H3,(H,22,25)
• InChIKey: XSVCCSLDYCBRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.002247562
• LogD (pH = 7.4): 1.7752012
• Log P: 2.4648855
• 摩尔折射率: 105.827 cm^3
• 极化性: 38.759815 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5