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

• ChemBase编号: 720975
• 分子式: C19H14FN5O3
• 平均质量: 379.3445632
• 单一同位素质量: 379.10806755
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c2c(c1=O)cccc2F)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H14FN5O3/c1-25(10-15-23-18(24-28-15)14-7-2-3-8-21-14)19(27)12-9-22-16-11(17(12)26)5-4-6-13(16)20/h2-9H,10H2,1H3,(H,22,26)
• InChIKey: RYNRBUAFHSLEFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0497108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6413186
• LogD (pH = 7.4): 2.1749065
• Log P: 2.652984
• 摩尔折射率: 110.3629 cm^3
• 极化性: 36.644154 Å^3
• 极化表面积: 101.22 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: 2.45
• LOG S: -4.06
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4