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

• ChemBase编号: 323565
• 分子式: C15H14N2O3S
• 平均质量: 302.34826
• 单一同位素质量: 302.07251332
• SMILES: c1(nc(on1)COc1c(c(OC)ccc1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1C)OCc1onc(n1)c1cccs1
• InChI: InChI=1S/C15H14N2O3S/c1-10-11(18-2)5-3-6-12(10)19-9-14-16-15(17-20-14)13-7-4-8-21-13/h3-8H,9H2,1-2H3
• InChIKey: DAHQSBIHIHUZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxy-2-methylphenoxymethyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-methoxy-2-methylphenoxymethyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-[(3-methoxy-2-methylphenoxy)methyl]-3-(2-thienyl)-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): 3.7884722
• LogD (pH = 7.4): 3.7884722
• Log P: 3.7884722
• 摩尔折射率: 90.8823 cm^3
• 极化性: 30.810156 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.62
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5