N-{3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

• ChemBase编号: 749785
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(nc(on1)CCCNC(=O)C)c1cscc1
• Canonical SMILES: CC(=O)NCCCc1onc(n1)c1cscc1
• InChI: InChI=1S/C11H13N3O2S/c1-8(15)12-5-2-3-10-13-11(14-16-10)9-4-6-17-7-9/h4,6-7H,2-3,5H2,1H3,(H,12,15)
• InChIKey: NPKWQEAVNBRVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• IUPAC传统名: N-{3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• 别名: N-{3-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.070733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5274135
• LogD (pH = 7.4): 1.5274135
• Log P: 1.5274135
• 摩尔折射率: 75.8896 cm^3
• 极化性: 24.853708 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.49
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5