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

• ChemBase编号: 451949
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(noc1CCCN1CCCC1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCN1CCCC1
• InChI: InChI=1S/C13H21N3O2/c1-2-7-16(6-1)8-3-4-12-14-13(15-18-12)11-5-9-17-10-11/h11H,1-10H2
• InChIKey: GAJSZKZAFXJKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• 别名: 5-(3-pyrrolidin-1-ylpropyl)-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): -1.8651098
• LogD (pH = 7.4): -0.14318748
• Log P: 1.274109
• 摩尔折射率: 70.1593 cm^3
• 极化性: 26.322582 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.55
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5