1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-(pentan-3-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 834746
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: c1(C(=O)N(C(CC)CC)C)c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F
• Canonical SMILES: CCC(N(C(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F)C)CC
• InChI: InChI=1S/C18H21F3N2O2/c1-5-10(6-2)22(4)18(25)12-9-23(7-3)16-11(17(12)24)8-13(19)14(20)15(16)21/h8-10H,5-7H2,1-4H3
• InChIKey: MZQPYOVKWHVFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-(pentan-3-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-(pentan-3-yl)quinoline-3-carboxamide
• 别名: 1-ethyl-N-(1-ethylpropyl)-6,7,8-trifluoro-N-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6168559
• LogD (pH = 7.4): 3.6168566
• Log P: 3.6168566
• 摩尔折射率: 90.5566 cm^3
• 极化性: 33.000404 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.52
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5