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

• ChemBase编号: 403204
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c1(nc(on1)CCCNC(=O)C)c1nnccc1
• Canonical SMILES: CC(=O)NCCCc1nc(no1)c1cccnn1
• InChI: InChI=1S/C11H13N5O2/c1-8(17)12-6-3-5-10-14-11(16-18-10)9-4-2-7-13-15-9/h2,4,7H,3,5-6H2,1H3,(H,12,17)
• InChIKey: NXISNCDLLJUSNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19236271
• LogD (pH = 7.4): -0.19236095
• Log P: -0.19236092
• 摩尔折射率: 76.1182 cm^3
• 极化性: 24.42276 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.88
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5