2-(methylsulfanyl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 596199
• 分子式: C15H18F3NO2S
• 平均质量: 333.3691296
• 单一同位素质量: 333.10103448
• SMILES: C(c1cc(CC2CN(C(=O)CSC)CCO2)ccc1)(F)(F)F
• Canonical SMILES: CSCC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2S/c1-22-10-14(20)19-5-6-21-13(9-19)8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3
• InChIKey: CIQMFISTVWAWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethanone
• 别名: 4-[(methylthio)acetyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.762888
• LogD (pH = 7.4): 2.762888
• Log P: 2.762888
• 摩尔折射率: 80.8255 cm^3
• 极化性: 30.407124 Å^3
• 极化表面积: 29.54 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: 3.18
• LOG S: -3.99
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3