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

• ChemBase编号: 485496
• 分子式: C16H20F3NO2S
• 平均质量: 347.3957096
• 单一同位素质量: 347.11668455
• SMILES: N1(C(=O)CCSC)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2S/c1-23-8-5-15(21)20-6-7-22-14(11-20)10-12-3-2-4-13(9-12)16(17,18)19/h2-4,9,14H,5-8,10-11H2,1H3
• InChIKey: VCGDKDLEVJAEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• 别名: 4-[3-(methylthio)propanoyl]-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): 3.2074564
• LogD (pH = 7.4): 3.2074566
• Log P: 3.2074566
• 摩尔折射率: 85.4265 cm^3
• 极化性: 32.22171 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.5
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4