6-fluoro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 853649
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H14FN5O2/c20-13-3-4-16-14(8-13)15(9-17(26)24-16)19(27)23-10-12-2-1-5-22-18(12)25-7-6-21-11-25/h1-9,11H,10H2,(H,23,27)(H,24,26)
• InChIKey: YBHRTSCTJQEGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0610683
• LogD (pH = 7.4): 1.488217
• Log P: 1.5120877
• 摩尔折射率: 108.9313 cm^3
• 极化性: 35.85364 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.52
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4