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

• ChemBase编号: 430212
• 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([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15N3O3/c1-9-2-3-13-11(6-9)14(20)12(7-17-13)16-18-15(19-22-16)10-4-5-21-8-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,17,20)
• InChIKey: ZUQPXQUJVZSAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8860917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9697165
• LogD (pH = 7.4): 1.915057
• Log P: 3.1131132
• 摩尔折射率: 83.2254 cm^3
• 极化性: 29.901804 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.6
• LOG S: -3.59
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 2