5-(3,3-dimethylbutyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 525973
• 分子式: C12H20N2O2
• 平均质量: 224.2994
• 单一同位素质量: 224.15247789
• SMILES: n1c(noc1CCC(C)(C)C)C1COCC1
• Canonical SMILES: CC(CCc1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-12(2,3)6-4-10-13-11(14-16-10)9-5-7-15-8-9/h9H,4-8H2,1-3H3
• InChIKey: JSZYHQHFSOZTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-dimethylbutyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,3-dimethylbutyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3,3-dimethylbutyl)-3-(tetrahydrofuran-3-yl)-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): 2.7021546
• LogD (pH = 7.4): 2.7021546
• Log P: 2.7021546
• 摩尔折射率: 62.5875 cm^3
• 极化性: 23.677345 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.4
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4