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

• ChemBase编号: 705654
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(c2c(ccc(c2)C)OC)onc1C1COCC1
• Canonical SMILES: COc1ccc(cc1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H16N2O3/c1-9-3-4-12(17-2)11(7-9)14-15-13(16-19-14)10-5-6-18-8-10/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: YTDYGAHGSIBFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-5-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methoxy-5-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2-methoxy-5-methylphenyl)-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): 2.6906543
• LogD (pH = 7.4): 2.6906545
• Log P: 2.6906545
• 摩尔折射率: 81.9002 cm^3
• 极化性: 27.26341 Å^3
• 极化表面积: 57.38 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: 1.92
• LOG S: -2.74
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3