3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 350825
• 分子式: C12H11N5O2
• 平均质量: 257.24804
• 单一同位素质量: 257.09127462
• SMILES: c1(c2nc(no2)c2nnccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C12H11N5O2/c1-3-9-14-7(2)10(18-9)12-15-11(17-19-12)8-5-4-6-13-16-8/h4-6H,3H2,1-2H3
• InChIKey: RCZOAWVXXAUXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1515124
• LogD (pH = 7.4): 1.1515145
• Log P: 1.1515145
• 摩尔折射率: 88.7672 cm^3
• 极化性: 25.64106 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.66
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3