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

• ChemBase编号: 555681
• 分子式: C17H13FN4O4
• 平均质量: 356.3079232
• 单一同位素质量: 356.09208314
• SMILES: n1c(onc1CNC(=O)C1c2c(NC(=O)C1)cc(cc2)F)c1occc1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H13FN4O4/c18-9-3-4-10-11(7-15(23)20-12(10)6-9)16(24)19-8-14-21-17(26-22-14)13-2-1-5-25-13/h1-6,11H,7-8H2,(H,19,24)(H,20,23)
• InChIKey: COWACCPLIXFXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.705041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.538348
• LogD (pH = 7.4): 1.5383285
• Log P: 1.5383482
• 摩尔折射率: 99.593 cm^3
• 极化性: 32.90699 Å^3
• 极化表面积: 110.26 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: 2
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 4