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

• ChemBase编号: 438340
• 分子式: C22H22F3N3O2
• 平均质量: 417.4241896
• 单一同位素质量: 417.16641162
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H22F3N3O2/c1-15(17-7-3-2-4-8-17)14-26-19(29)10-11-20-27-28-21(30-20)13-16-6-5-9-18(12-16)22(23,24)25/h2-9,12,15H,10-11,13-14H2,1H3,(H,26,29)
• InChIKey: ZFHVHNPYKPGYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5327065
• LogD (pH = 7.4): 3.5327067
• Log P: 3.5327067
• 摩尔折射率: 108.012 cm^3
• 极化性: 39.689445 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.74
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8