5-(pyrrolidin-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 535922
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: n1c(noc1CN1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCC1)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)11-5-3-10(4-6-11)13-18-12(21-19-13)9-20-7-1-2-8-20/h3-6H,1-2,7-9H2
• InChIKey: AXIKCIFCGGKDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(pyrrolidin-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-(1-pyrrolidinylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3723761
• LogD (pH = 7.4): 3.0643637
• Log P: 3.50074
• 摩尔折射率: 83.4696 cm^3
• 极化性: 26.812721 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.79
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3