6-fluoro-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 717497
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(C(=O)NC(c2nccc(c2)C)CC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H18FN3O2/c1-3-15(17-8-11(2)6-7-21-17)23-19(25)14-10-18(24)22-16-5-4-12(20)9-13(14)16/h4-10,15H,3H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: DHKXQRNVHMQNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[1-(4-methylpyridin-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.829957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7635288
• LogD (pH = 7.4): 2.8395755
• Log P: 2.8406456
• 摩尔折射率: 94.2063 cm^3
• 极化性: 34.848812 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.39
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4