4,6-dimethyl-3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 734872
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(c2nc(no2)CSC)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CSCc1noc(n1)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C11H13N3O2S/c1-6-4-7(2)12-10(15)9(6)11-13-8(5-17-3)14-16-11/h4H,5H2,1-3H3,(H,12,15)
• InChIKey: DUPYCKNLWWJSIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.552145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.659336
• LogD (pH = 7.4): 1.6593083
• Log P: 1.6593363
• 摩尔折射率: 69.7964 cm^3
• 极化性: 25.182095 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.99
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3