2,4-dimethyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase编号: 841597
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c(noc1c1cc2nc(cc(c2cc1)C)C)C1COCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C17H17N3O2/c1-10-7-11(2)18-15-8-12(3-4-14(10)15)17-19-16(20-22-17)13-5-6-21-9-13/h3-4,7-8,13H,5-6,9H2,1-2H3
• InChIKey: LHJBVPMRCKHNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 2,4-dimethyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 2,4-dimethyl-7-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9632182
• LogD (pH = 7.4): 3.2367287
• Log P: 3.2416823
• 摩尔折射率: 93.9498 cm^3
• 极化性: 33.110886 Å^3
• 极化表面积: 61.04 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: 2.52
• LOG S: -3.51
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2