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

• ChemBase编号: 685782
• 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)CN1C(c2nc(no2)C)CCCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H24N4O3/c1-3-26-16-7-8-17-14(11-16)10-15(19(25)22-17)12-24-9-5-4-6-18(24)20-21-13(2)23-27-20/h7-8,10-11,18H,3-6,9,12H2,1-2H3,(H,22,25)
• InChIKey: OXFAVAOIZHOXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.630509
• LogD (pH = 7.4): 2.8136494
• Log P: 2.901088
• 摩尔折射率: 105.417 cm^3
• 极化性: 38.83541 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: 2.63
• LOG S: -4.13
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5