8-methoxy-5-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}quinoline

• ChemBase编号: 551138
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(onc1CC(C)C)c1cnc(c2c3c(nccc3)c(cc2)OC)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C21H20N4O2/c1-13(2)11-19-24-21(27-25-19)14-6-8-17(23-12-14)15-7-9-18(26-3)20-16(15)5-4-10-22-20/h4-10,12-13H,11H2,1-3H3
• InChIKey: VIKHLJGVKNJDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}quinoline
• IUPAC传统名: 8-methoxy-5-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}quinoline
• 别名: 5-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5010967
• LogD (pH = 7.4): 4.502533
• Log P: 4.502551
• 摩尔折射率: 113.1684 cm^3
• 极化性: 42.249016 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.91
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5