5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 623098
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: o1c(nnc1CC)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1nnc(o1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-2-11-18-19-12(20-11)17-7-6-9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3,(H,17,19)
• InChIKey: HPJRVITTYBSNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.017779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.826296
• LogD (pH = 7.4): 2.826287
• Log P: 2.826297
• 摩尔折射率: 71.0596 cm^3
• 极化性: 24.58541 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6