N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(prop-2-en-1-ylsulfanyl)acetamide

• ChemBase编号: 431182
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CSCC=C
• Canonical SMILES: C=CCSCC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C12H16N2O2S/c1-4-5-17-8-11(15)13-14-10(3)6-9(2)7-12(14)16/h4,6-7H,1,5,8H2,2-3H3,(H,13,15)
• InChIKey: GOUCAEDIKIZRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(prop-2-en-1-ylsulfanyl)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(prop-2-en-1-ylsulfanyl)acetamide
• 别名: 2-(allylthio)-N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.143874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1138842
• LogD (pH = 7.4): 1.1131997
• Log P: 1.113893
• 摩尔折射率: 72.7044 cm^3
• 极化性: 26.866526 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.45
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5