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

• ChemBase编号: 665131
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(noc1COc1cc(ccc1)C)C1COCC1
• Canonical SMILES: Cc1cccc(c1)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O3/c1-10-3-2-4-12(7-10)18-9-13-15-14(16-19-13)11-5-6-17-8-11/h2-4,7,11H,5-6,8-9H2,1H3
• InChIKey: PCJJFFWSETVWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylphenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-methylphenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(3-methylphenoxy)methyl]-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): 2.5315385
• LogD (pH = 7.4): 2.5315385
• Log P: 2.5315385
• 摩尔折射率: 70.7382 cm^3
• 极化性: 26.591722 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.48
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4