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

• ChemBase编号: 581011
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1nc(oc1CCC(=O)NCc1ccc(OC(F)(F)F)cc1)CCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)OC(F)(F)F)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C22H22F3N3O3/c23-22(24,25)31-18-11-9-17(10-12-18)15-26-19(29)13-14-21-28-27-20(30-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-15H2,(H,26,29)
• InChIKey: KECMXKACIOTJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.321473
• LogD (pH = 7.4): 4.3214726
• Log P: 4.321473
• 摩尔折射率: 105.084 cm^3
• 极化性: 40.371574 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.53
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10