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

• ChemBase编号: 380294
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCSc1ccccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C17H20N2O3S/c1-18(11-12-23-14-7-4-3-5-8-14)16(20)13-19-10-6-9-15(22-2)17(19)21/h3-10H,11-13H2,1-2H3
• InChIKey: GBKWYHQIJMOZSR-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-(phenylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.317154
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3951864
• LogD (pH = 7.4): 1.3951864
• Log P: 1.3951864
• 摩尔折射率: 94.4119 cm^3
• 极化性: 35.531116 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.03
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7