N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 610718
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c2c([nH]c(=O)c1)cccc2)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(=O)[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C18H20N4O3/c1-10(2)8-15-21-18(25-22-15)11(3)19-17(24)13-9-16(23)20-14-7-5-4-6-12(13)14/h4-7,9-11H,8H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: RQWYUQJUWVWAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 95.4478 cm^3
• 极化性: 34.89962 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.341106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8720531
• LogD (pH = 7.4): 2.8720489
• Log P: 2.8720534