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

• ChemBase编号: 698941
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1c(noc1COc1cc(c(cc1)C)C)C1COCC1
• Canonical SMILES: Cc1ccc(cc1C)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18N2O3/c1-10-3-4-13(7-11(10)2)19-9-14-16-15(17-20-14)12-5-6-18-8-12/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: DHAMSQSQSFBYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(3,4-dimethylphenoxy)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): 3.0313454
• LogD (pH = 7.4): 3.0313454
• Log P: 3.0313454
• 摩尔折射率: 75.7794 cm^3
• 极化性: 28.350136 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: 2.08
• LOG S: -2.98
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4