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

• ChemBase编号: 637738
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: n1c(noc1C)CN(C(=O)Nc1c(C(F)(F)F)cccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1C(F)(F)F)Cc1noc(n1)C
• InChI: InChI=1S/C14H15F3N4O2/c1-3-21(8-12-18-9(2)23-20-12)13(22)19-11-7-5-4-6-10(11)14(15,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)
• InChIKey: KZFSNWUTLRBIPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.115998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9567654
• LogD (pH = 7.4): 2.9567575
• Log P: 2.9567657
• 摩尔折射率: 79.2935 cm^3
• 极化性: 27.798956 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.64
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5