3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2,4,5-trifluorophenyl)urea

• ChemBase编号: 828618
• 分子式: C13H13F3N4O2
• 平均质量: 314.2631296
• 单一同位素质量: 314.09906034
• SMILES: n1c(noc1C)CCN(C(=O)Nc1cc(c(cc1F)F)F)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)Nc1cc(F)c(cc1F)F
• InChI: InChI=1S/C13H13F3N4O2/c1-7-17-12(19-22-7)3-4-20(2)13(21)18-11-6-9(15)8(14)5-10(11)16/h5-6H,3-4H2,1-2H3,(H,18,21)
• InChIKey: KGZFDVAFIBFVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2,4,5-trifluorophenyl)urea
• IUPAC传统名: 3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2,4,5-trifluorophenyl)urea
• 别名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(2,4,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.317539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3603494
• LogD (pH = 7.4): 2.3602993
• Log P: 2.3603501
• 摩尔折射率: 73.9198 cm^3
• 极化性: 25.917265 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4