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

• ChemBase编号: 776655
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(C(=O)N(Cc2cc(OCC)ccc2)CC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)CC
• InChI: InChI=1S/C21H23FN2O3/c1-3-24(13-14-6-5-7-16(10-14)27-4-2)21(26)18-12-20(25)23-19-9-8-15(22)11-17(18)19/h5-11,18H,3-4,12-13H2,1-2H3,(H,23,25)
• InChIKey: WXCVZVMZYBCTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-ethyl-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-ethyl-6-fluoro-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): 2.8028927
• LogD (pH = 7.4): 2.8028924
• Log P: 2.8028927
• 摩尔折射率: 102.8308 cm^3
• 极化性: 38.51445 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: 3.12
• LOG S: -4.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6