8-fluoro-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 781821
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc2c(n1)c(F)ccc2)C)C
• InChI: InChI=1S/C18H19FN4O2/c1-10(2)9-15-22-18(25-23-15)11(3)20-17(24)14-8-7-12-5-4-6-13(19)16(12)21-14/h4-8,10-11H,9H2,1-3H3,(H,20,24)
• InChIKey: LSOULJGMZUAVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6497345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.801058
• LogD (pH = 7.4): 3.801058
• Log P: 3.801058
• 摩尔折射率: 91.2493 cm^3
• 极化性: 35.133915 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5