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

• ChemBase编号: 626465
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)cc(c2c1cccc2)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H17N3O3/c1-11-8-16(21)20(14-5-3-2-4-13(11)14)9-15-18-17(19-23-15)12-6-7-22-10-12/h2-5,8,12H,6-7,9-10H2,1H3
• InChIKey: MCHJGVRMKMHHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinolin-2-one
• 别名: 4-methyl-1-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-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): 2.2138877
• LogD (pH = 7.4): 2.2138877
• Log P: 2.2138877
• 摩尔折射率: 85.8529 cm^3
• 极化性: 31.81346 Å^3
• 极化表面积: 68.46 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: 1.6
• LOG S: -2.84
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3