3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 709997
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)10-19-12(22)7-9-14-21-20-13(23-14)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,22)
• InChIKey: CZXKHVPJOLHROT-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-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.194133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6763381
• LogD (pH = 7.4): 1.6702895
• Log P: 1.6764159
• 摩尔折射率: 78.2502 cm^3
• 极化性: 28.38732 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.8
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7