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

• ChemBase编号: 586889
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c1(c2nc(no2)C2COCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H14N2O3S/c1-7-5-9(15-2)10(18-7)12-13-11(14-17-12)8-3-4-16-6-8/h5,8H,3-4,6H2,1-2H3
• InChIKey: PUGFFROHSMLZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxy-5-methylthiophen-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-methoxy-5-methylthiophen-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-methoxy-5-methyl-2-thienyl)-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): 2.503882
• LogD (pH = 7.4): 2.503882
• Log P: 2.503882
• 摩尔折射率: 78.8052 cm^3
• 极化性: 25.993593 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: 1.53
• LOG S: -2.45
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3