7-fluoro-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 525985
• 分子式: C20H19FN2OS
• 平均质量: 354.4410632
• 单一同位素质量: 354.12021246
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C20H19FN2OS/c1-13-9-18(17-8-7-15(21)11-19(17)22-13)20(24)23(2)12-14-5-4-6-16(10-14)25-3/h4-11H,12H2,1-3H3
• InChIKey: QFKLVQOVJDNOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[3-(methylthio)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0545106
• LogD (pH = 7.4): 4.0556407
• Log P: 4.0556555
• 摩尔折射率: 101.0305 cm^3
• 极化性: 39.352177 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.71
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4