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

• ChemBase编号: 667173
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: n1c(onc1C1COCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H16N2O2/c1-9-3-4-10(2)12(7-9)14-15-13(16-18-14)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3
• InChIKey: UYQKERXORMFIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,5-dimethylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,5-dimethylphenyl)-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): 3.3865454
• LogD (pH = 7.4): 3.3865454
• Log P: 3.3865454
• 摩尔折射率: 80.4782 cm^3
• 极化性: 26.491833 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.25
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2