2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 422838
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C12H18N2O3S/c1-13(7-8-18-3)11(15)9-14-6-4-5-10(17-2)12(14)16/h4-6H,7-9H2,1-3H3
• InChIKey: KOGFDWYFNUYKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.317276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.017302968
• LogD (pH = 7.4): 0.017302968
• Log P: 0.017302968
• 摩尔折射率: 74.4867 cm^3
• 极化性: 27.821657 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.51
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6