N-{2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 688980
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H15FN4O3/c19-13-5-1-4-12-15(24)9-14(23-16(12)13)18(26)22-8-7-21-17(25)11-3-2-6-20-10-11/h1-6,9-10H,7-8H2,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: GITIPNOVZXNPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 8-fluoro-4-oxo-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3520327
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7844829
• LogD (pH = 7.4): 0.4930842
• Log P: 0.79535663
• 摩尔折射率: 95.1665 cm^3
• 极化性: 34.08968 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: 1.57
• LOG S: -3.12
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5