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

• ChemBase编号: 853540
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-30-18-9-4-15(5-10-18)6-12-20-27-28-21(31-20)13-11-19(29)26-14-16-2-7-17(8-3-16)22(23,24)25/h2-5,7-10H,6,11-14H2,1H3,(H,26,29)
• InChIKey: SLFGFRWHHPNWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.423327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1659698
• LogD (pH = 7.4): 3.1659696
• Log P: 3.16597
• 摩尔折射率: 109.8496 cm^3
• 极化性: 40.351967 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -6.3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8