5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 424400
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c1(nc(on1)COCC1OCCC1)c1sccc1
• Canonical SMILES: C1COC(C1)COCc1onc(n1)c1cccs1
• InChI: InChI=1S/C12H14N2O3S/c1-3-9(16-5-1)7-15-8-11-13-12(14-17-11)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2
• InChIKey: JVCCXJKEFTVLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-[(tetrahydro-2-furanylmethoxy)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): 2.0837584
• LogD (pH = 7.4): 2.0837584
• Log P: 2.0837584
• 摩尔折射率: 78.1239 cm^3
• 极化性: 26.161621 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: 1.79
• LOG S: -2.67
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5