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

• ChemBase编号: 319101
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: n1c(onc1CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C1OCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C18H17FN4O3/c1-10-7-13(12-5-4-11(19)8-14(12)21-10)17(24)20-9-16-22-18(26-23-16)15-3-2-6-25-15/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,20,24)
• InChIKey: GXPZCPSWFVAWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.586989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0320258
• LogD (pH = 7.4): 2.033237
• Log P: 2.0332525
• 摩尔折射率: 91.6821 cm^3
• 极化性: 35.132217 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4