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

• ChemBase编号: 397773
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C24H26F3N3O2/c1-2-3-14-30(17-18-8-5-4-6-9-18)23(31)13-12-21-28-29-22(32-21)16-19-10-7-11-20(15-19)24(25,26)27/h4-11,15H,2-3,12-14,16-17H2,1H3
• InChIKey: QJAOBDNLLFDQEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4266477
• LogD (pH = 7.4): 4.4266477
• Log P: 4.4266477
• 摩尔折射率: 117.5557 cm^3
• 极化性: 43.338825 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8