N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 356575
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)CC
• InChI: InChI=1S/C21H21FN2O3/c1-3-24(13-14-7-5-6-8-19(14)27-4-2)21(26)17-12-20(25)23-18-10-9-15(22)11-16(17)18/h5-12H,3-4,13H2,1-2H3,(H,23,25)
• InChIKey: YNCISAJYYGIGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1517584
• LogD (pH = 7.4): 3.1517584
• Log P: 3.1517587
• 摩尔折射率: 103.6834 cm^3
• 极化性: 38.3367 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.56
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6