3-[3-(methylsulfanyl)propyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 600883
• 分子式: C12H15F3N2O2S
• 平均质量: 308.3199096
• 单一同位素质量: 308.08063339
• SMILES: C(Oc1c(NC(=O)NCCCSC)cccc1)(F)(F)F
• Canonical SMILES: CSCCCNC(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2S/c1-20-8-4-7-16-11(18)17-9-5-2-3-6-10(9)19-12(13,14)15/h2-3,5-6H,4,7-8H2,1H3,(H2,16,17,18)
• InChIKey: MXSKLZNVVRCMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methylsulfanyl)propyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[3-(methylsulfanyl)propyl]-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-[3-(methylthio)propyl]-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.817141
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5404344
• LogD (pH = 7.4): 3.5404189
• Log P: 3.5404346
• 摩尔折射率: 69.402 cm^3
• 极化性: 26.830082 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.15
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7