3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 589162
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(nc(on1)CCC(=O)N1C(C(F)(F)F)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-25-12-6-3-2-5-11(12)16-21-14(26-22-16)8-9-15(24)23-10-4-7-13(23)17(18,19)20/h2-3,5-6,13H,4,7-10H2,1H3
• InChIKey: FIBZNKCWDQOFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-(2-methoxyphenyl)-5-{3-oxo-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0183866
• LogD (pH = 7.4): 3.0183866
• Log P: 3.0183866
• 摩尔折射率: 98.1593 cm^3
• 极化性: 32.828796 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5