7-fluoro-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 482471
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c1(C(=O)N(C(c2c(OC)cccc2)C)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C)C
• InChI: InChI=1S/C20H19FN2O3/c1-12(14-6-4-5-7-18(14)26-3)23(2)20(25)16-11-19(24)22-17-10-13(21)8-9-15(16)17/h4-12H,1-3H3,(H,22,24)
• InChIKey: RGFSJGMKSDLRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.988693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8547175
• LogD (pH = 7.4): 2.8547168
• Log P: 2.854718
• 摩尔折射率: 98.605 cm^3
• 极化性: 36.499825 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.67
• LOG S: -4.06
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4