8-fluoro-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 516466
• 分子式: C19H17FN2OS
• 平均质量: 340.4144832
• 单一同位素质量: 340.10456239
• SMILES: n1c(C(=O)N(Cc2cc(SC)ccc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H17FN2OS/c1-22(12-13-5-3-7-15(11-13)24-2)19(23)17-10-9-14-6-4-8-16(20)18(14)21-17/h3-11H,12H2,1-2H3
• InChIKey: MLCYOFHKBQAWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[3-(methylthio)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3101354
• LogD (pH = 7.4): 4.3101354
• Log P: 4.3101354
• 摩尔折射率: 96.067 cm^3
• 极化性: 37.596558 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: 3.08
• LOG S: -4.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4