1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase编号: 558773
• 分子式: C12H14F4N2OS
• 平均质量: 310.3109728
• 单一同位素质量: 310.07629696
• SMILES: C(=O)(Nc1cc(C(F)(F)F)cc(c1)F)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1cc(F)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F4N2OS/c1-18(3-4-20-2)11(19)17-10-6-8(12(14,15)16)5-9(13)7-10/h5-7H,3-4H2,1-2H3,(H,17,19)
• InChIKey: XUPKZLMBUMFUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• 别名: N'-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-[2-(methylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.692806
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1376822
• LogD (pH = 7.4): 3.1376803
• Log P: 3.1376824
• 摩尔折射率: 72.7071 cm^3
• 极化性: 25.89487 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5