2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 667027
• 分子式: C14H14F3N3OS2
• 平均质量: 361.4056696
• 单一同位素质量: 361.05303874
• SMILES: n1c(scc1CC(=O)NCc1cnc(C(F)(F)F)cc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3OS2/c1-2-22-13-20-10(8-23-13)5-12(21)19-7-9-3-4-11(18-6-9)14(15,16)17/h3-4,6,8H,2,5,7H2,1H3,(H,19,21)
• InChIKey: VDOQHQSXGFCULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.082247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4083316
• LogD (pH = 7.4): 3.408366
• Log P: 3.4083674
• 摩尔折射率: 84.0083 cm^3
• 极化性: 31.512135 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6