3-(oxolan-3-yl)-5-(2,3,6-trimethylphenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 764337
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1c(noc1COc1c(c(ccc1C)C)C)C1COCC1
• Canonical SMILES: Cc1ccc(c(c1OCc1onc(n1)C1CCOC1)C)C
• InChI: InChI=1S/C16H20N2O3/c1-10-4-5-11(2)15(12(10)3)20-9-14-17-16(18-21-14)13-6-7-19-8-13/h4-5,13H,6-9H2,1-3H3
• InChIKey: BQIYPTJQWDREJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2,3,6-trimethylphenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2,3,6-trimethylphenoxymethyl)-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[(2,3,6-trimethylphenoxy)methyl]-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): 3.5311522
• LogD (pH = 7.4): 3.5311522
• Log P: 3.5311522
• 摩尔折射率: 80.8206 cm^3
• 极化性: 30.111881 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: 2.54
• LOG S: -3.47
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4