5,6-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 386018
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: c1(c2nc(no2)c2ccncc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1cc(c2onc(n2)c2ccncc2)c(=O)[nH]c1C
• InChI: InChI=1S/C14H12N4O2/c1-8-7-11(13(19)16-9(8)2)14-17-12(18-20-14)10-3-5-15-6-4-10/h3-7H,1-2H3,(H,16,19)
• InChIKey: JQVSUTCWOVRMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7166332
• LogD (pH = 7.4): 1.7171469
• Log P: 1.717184
• 摩尔折射率: 85.946 cm^3
• 极化性: 27.792103 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.35
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2