N-{2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 518740
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H15FN4O3/c19-12-3-4-13-14(9-16(24)23-15(13)8-12)18(26)22-7-6-21-17(25)11-2-1-5-20-10-11/h1-5,8-10H,6-7H2,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: SXQXKPVDDYLSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(7-fluoro-2-oxo-1H-quinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 7-fluoro-2-oxo-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.901795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.30092806
• LogD (pH = 7.4): 0.30596375
• Log P: 0.30602974
• 摩尔折射率: 94.1209 cm^3
• 极化性: 34.158424 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5