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

• ChemBase编号: 386027
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-2-7-19(17-9-4-3-5-10-17)27-20(30)12-13-21-28-29-22(31-21)15-16-8-6-11-18(14-16)23(24,25)26/h3-6,8-11,14,19H,2,7,12-13,15H2,1H3,(H,27,30)
• InChIKey: BTXUFXIQZCNWDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -7.23
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.21

JChem

• 摩尔折射率: 112.3292 cm^3
• 极化性: 41.51219 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.904796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2627387
• LogD (pH = 7.4): 4.2627387
• Log P: 4.2627387