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

• ChemBase编号: 762012
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cn1c(=O)c(CN2CCC(CC2)c2nocn2)cc2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-21-16-5-3-2-4-14(16)10-15(18(21)23)11-22-8-6-13(7-9-22)17-19-12-24-20-17/h2-5,10,12-13H,6-9,11H2,1H3
• InChIKey: ZALYMXJHNNXIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6965147
• LogD (pH = 7.4): 1.091865
• Log P: 1.9139993
• 摩尔折射率: 93.2904 cm^3
• 极化性: 34.468403 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.81
• LOG S: -3.11
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3