N-[3-(2-ethoxyphenyl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 648772
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c12C(C(=O)NCCCc3c(OCC)cccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C21H23FN2O3/c1-2-27-19-8-4-3-6-14(19)7-5-11-23-21(26)17-13-20(25)24-18-10-9-15(22)12-16(17)18/h3-4,6,8-10,12,17H,2,5,7,11,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: IIJHHJFLEHMQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethoxyphenyl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(2-ethoxyphenyl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(2-ethoxyphenyl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.873454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9556384
• LogD (pH = 7.4): 2.9556384
• Log P: 2.9556384
• 摩尔折射率: 102.5415 cm^3
• 极化性: 38.516743 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.56
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7