1-(4-ethoxy-3-methylphenyl)-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 641364
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc(on1)CCC(=O)c1cc(c(cc1)OCC)C)c1nnccc1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H18N4O3/c1-3-24-16-8-6-13(11-12(16)2)15(23)7-9-17-20-18(22-25-17)14-5-4-10-19-21-14/h4-6,8,10-11H,3,7,9H2,1-2H3
• InChIKey: ZAKMSACNSINFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 1-(4-ethoxy-3-methylphenyl)-3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-propanone

理论计算性质

JChem

• Acid pKa: 13.818758
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.454903
• LogD (pH = 7.4): 2.4549043
• Log P: 2.4549046
• 摩尔折射率: 104.8237 cm^3
• 极化性: 35.259846 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7