2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 785913
• 分子式: C19H19FN2OS
• 平均质量: 342.4303632
• 单一同位素质量: 342.12021246
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)Cc1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H19FN2OS/c1-12-16(17-9-14(20)6-7-18(17)22-12)10-19(23)21-11-13-4-3-5-15(8-13)24-2/h3-9,22H,10-11H2,1-2H3,(H,21,23)
• InChIKey: VCARBGBBURYWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.903218
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.821443
• LogD (pH = 7.4): 3.821443
• Log P: 3.821443
• 摩尔折射率: 97.9086 cm^3
• 极化性: 38.150898 Å^3
• 极化表面积: 44.89 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: 1
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5