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

• ChemBase编号: 510815
• 分子式: C15H13FN4O3
• 平均质量: 316.2871232
• 单一同位素质量: 316.09716852
• SMILES: n1c(noc1COC)CNC(=O)c1nc2c(F)cccc2cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H13FN4O3/c1-22-8-13-19-12(20-23-13)7-17-15(21)11-6-5-9-3-2-4-10(16)14(9)18-11/h2-6H,7-8H2,1H3,(H,17,21)
• InChIKey: ZWXCESDNZQQUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6698526
• LogD (pH = 7.4): 1.6698526
• Log P: 1.6698526
• 摩尔折射率: 79.4323 cm^3
• 极化性: 30.441307 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 0.78
• LOG S: -2.17
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5