6-fluoro-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 453967
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C)CCOC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23FN2O3/c1-14-3-5-15(6-4-14)13-24(9-10-27-2)21(26)18-12-20(25)23-19-8-7-16(22)11-17(18)19/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,23,25)
• InChIKey: VGTNINICVWGIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.713394
• LogD (pH = 7.4): 2.7133937
• Log P: 2.713394
• 摩尔折射率: 102.9551 cm^3
• 极化性: 38.455708 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: 2.92
• LOG S: -4.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6