N-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

• ChemBase编号: 507423
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nc(on1)CCCNC(=O)C)c1nnc(cc1)C
• Canonical SMILES: CC(=O)NCCCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C12H15N5O2/c1-8-5-6-10(16-15-8)12-14-11(19-17-12)4-3-7-13-9(2)18/h5-6H,3-4,7H2,1-2H3,(H,13,18)
• InChIKey: UTGUKTTWEXKVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• IUPAC传统名: N-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}acetamide
• 别名: N-{3-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.902051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.008349473
• LogD (pH = 7.4): 0.008366696
• Log P: 0.0083669275
• 摩尔折射率: 80.7097 cm^3
• 极化性: 26.177898 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: -0.05
• LOG S: -2.37
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5