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

• ChemBase编号: 463776
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(c2nc(no2)C2COCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=c1c(cn(c2c1cccc2)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15N3O3/c1-19-8-12(14(20)11-4-2-3-5-13(11)19)16-17-15(18-22-16)10-6-7-21-9-10/h2-5,8,10H,6-7,9H2,1H3
• InChIKey: SQVVVXKOXGGDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
• 别名: 1-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3104303
• LogD (pH = 7.4): 2.310431
• Log P: 2.310431
• 摩尔折射率: 82.419 cm^3
• 极化性: 29.975824 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.98
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2