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

• ChemBase编号: 524000
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)16-8-4-7-15(11-16)12-19-26-25-18(28-19)10-9-17(27)24-13-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,24,27)
• InChIKey: HFQGKUALAUFYCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8790727
• LogD (pH = 7.4): 2.8790727
• Log P: 2.8790727
• 摩尔折射率: 98.7854 cm^3
• 极化性: 36.043888 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: 2.07
• LOG S: -6.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7