3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 383461
• 分子式: C13H13F3N4O2S2
• 平均质量: 378.3931296
• 单一同位素质量: 378.04320234
• SMILES: n1c(noc1CNC(=O)Nc1cc(SC(F)(F)F)ccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2S2/c1-23-7-10-19-11(22-20-10)6-17-12(21)18-8-3-2-4-9(5-8)24-13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,21)
• InChIKey: PCYHWMXNUCAGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.220997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.182555
• LogD (pH = 7.4): 4.1825547
• Log P: 4.182555
• 摩尔折射率: 89.1402 cm^3
• 极化性: 32.17861 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7