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

• ChemBase编号: 522937
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: n1c(noc1COCC1OCCC1)c1cscc1
• Canonical SMILES: C1COC(C1)COCc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H14N2O3S/c1-2-10(16-4-1)6-15-7-11-13-12(14-17-11)9-3-5-18-8-9/h3,5,8,10H,1-2,4,6-7H2
• InChIKey: CMIRPXCLWZLITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(oxolan-2-ylmethoxy)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(tetrahydro-2-furanylmethoxy)methyl]-3-(3-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): 2.1816282
• LogD (pH = 7.4): 2.1816282
• Log P: 2.1816282
• 摩尔折射率: 78.3398 cm^3
• 极化性: 26.154808 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: 1.58
• LOG S: -2.49
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5