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

• ChemBase编号: 442373
• 分子式: C14H14F4N4O3
• 平均质量: 362.2795728
• 单一同位素质量: 362.10020321
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NCc2nc(no2)CCOC)ccc1)F
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H14F4N4O3/c1-24-6-5-10-21-11(25-22-10)7-19-13(23)20-9-4-2-3-8(12(9)15)14(16,17)18/h2-4H,5-7H2,1H3,(H2,19,20,23)
• InChIKey: RMDQXTYXVTWDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.403307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4795754
• LogD (pH = 7.4): 2.4795341
• Log P: 2.4795759
• 摩尔折射率: 81.0174 cm^3
• 极化性: 28.458933 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.68
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7