5-(1-methylpyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 747199
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: n1c(onc1c1cc(C(F)(F)F)ccc1)C1N(CCC1)C
• Canonical SMILES: CN1CCCC1c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c1-20-7-3-6-11(20)13-18-12(19-21-13)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3
• InChIKey: OZXMPGORXVTSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methylpyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-methylpyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-[(2R)-1-methyl-2-pyrrolidinyl]-3-[3-(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): 1.5405363
• LogD (pH = 7.4): 3.2347484
• Log P: 3.6754518
• 摩尔折射率: 83.2149 cm^3
• 极化性: 26.813503 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.68
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3