3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 338537
• 分子式: C21H20F3N3O2
• 平均质量: 403.3976096
• 单一同位素质量: 403.15076156
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C21H20F3N3O2/c22-21(23,24)17-9-5-4-8-16(17)14-25-18(28)11-13-20-27-26-19(29-20)12-10-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,25,28)
• InChIKey: USJLEPKMNHXLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.4312525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3236413
• LogD (pH = 7.4): 3.3236408
• Log P: 3.3236413
• 摩尔折射率: 103.3864 cm^3
• 极化性: 37.79664 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8