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

• ChemBase编号: 571102
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c1-24-12-5-2-11(3-6-12)4-8-14-21-22-15(25-14)9-7-13(23)20-10-16(17,18)19/h2-3,5-6H,4,7-10H2,1H3,(H,20,23)
• InChIKey: XHDDELQADRMFHF-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-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.183511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5186648
• LogD (pH = 7.4): 1.512468
• Log P: 1.5187447
• 摩尔折射率: 84.7134 cm^3
• 极化性: 30.950165 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.66
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7