5-acetyl-6-methyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 659988
• 分子式: C14H11N5O3
• 平均质量: 297.26884
• 单一同位素质量: 297.08618924
• SMILES: c1(c2nc(no2)c2nnccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cc(c2onc(n2)c2cccnn2)c(=O)[nH]c1C
• InChI: InChI=1S/C14H11N5O3/c1-7-9(8(2)20)6-10(13(21)16-7)14-17-12(19-22-14)11-4-3-5-15-18-11/h3-6H,1-2H3,(H,16,21)
• InChIKey: YSUFEMNJJUFDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.706968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57662266
• LogD (pH = 7.4): 0.57643116
• Log P: 0.57662684
• 摩尔折射率: 90.7056 cm^3
• 极化性: 28.896866 Å^3
• 极化表面积: 110.87 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: 1
• Log P: -0.44
• LOG S: -2.3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 3