N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 673687
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H21FN2O3/c1-4-27-19-10-9-14(11-17(19)22)13(2)23-21(26)16-12-24(3)18-8-6-5-7-15(18)20(16)25/h5-13H,4H2,1-3H3,(H,23,26)
• InChIKey: ZYRKSJXGKKKRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.455295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2727215
• LogD (pH = 7.4): 3.2727253
• Log P: 3.2727256
• 摩尔折射率: 102.5063 cm^3
• 极化性: 38.26242 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5