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

• ChemBase编号: 487430
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-30-17-7-4-5-15(13-17)9-11-20-27-28-21(31-20)12-10-19(29)26-14-16-6-2-3-8-18(16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,29)
• InChIKey: DBBJMAKZKFLKHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408568
• 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: 40.35257 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: -5.86
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8