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

• ChemBase编号: 759741
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(noc1c1ccc(N2CCCC2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C16H19N3O2/c1-2-9-19(8-1)14-5-3-12(4-6-14)16-17-15(18-21-16)13-7-10-20-11-13/h3-6,13H,1-2,7-11H2
• InChIKey: YKJJAVRLQSGBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[4-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[4-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole
• 别名: 5-(4-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): 2.9614663
• LogD (pH = 7.4): 2.9643722
• Log P: 2.9644094
• 摩尔折射率: 92.3654 cm^3
• 极化性: 30.738222 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: 2.24
• LOG S: -3.19
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3