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

• ChemBase编号: 676030
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(onc1C1COCC1)C(N1CCCC1)(C)C
• Canonical SMILES: CC(c1onc(n1)C1COCC1)(N1CCCC1)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,16-6-3-4-7-16)12-14-11(15-18-12)10-5-8-17-9-10/h10H,3-9H2,1-2H3
• InChIKey: LYLGFAGSZNMVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-yl)propan-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-yl)propan-2-yl]-1,2,4-oxadiazole
• 别名: 5-(1-methyl-1-pyrrolidin-1-ylethyl)-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): -0.49316633
• LogD (pH = 7.4): 1.1873127
• Log P: 1.6024668
• 摩尔折射率: 69.9121 cm^3
• 极化性: 26.396923 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.81
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3