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

• ChemBase编号: 478732
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c[nH]c2c(c1=O)cccc2F)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H17FN4O3/c1-9(2)16-20-13(21-25-16)8-22(3)17(24)11-7-19-14-10(15(11)23)5-4-6-12(14)18/h4-7,9H,8H2,1-3H3,(H,19,23)
• InChIKey: UIRIFGLFDDBQCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.051965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8303237
• LogD (pH = 7.4): 2.3652472
• Log P: 2.8419297
• 摩尔折射率: 91.3065 cm^3
• 极化性: 32.74022 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4