3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 631366
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(c2c(N3CCCC3)cccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1N1CCCC1
• InChI: InChI=1S/C16H19N3O2/c1-2-6-14(19-8-3-4-9-19)13(5-1)16-17-15(18-21-16)12-7-10-20-11-12/h1-2,5-6,12H,3-4,7-11H2
• InChIKey: FTYLYVRKBOFEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole
• 别名: 5-(2-pyrrolidin-1-ylphenyl)-3-(tetrahydrofuran-3-yl)-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): 2.9636652
• LogD (pH = 7.4): 2.9644
• Log P: 2.9644094
• 摩尔折射率: 92.3654 cm^3
• 极化性: 30.742819 Å^3
• 极化表面积: 51.39 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: 1.74
• LOG S: -2.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3