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

• ChemBase编号: 620210
• 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(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C17H20N2O3S/c1-18(11-13-6-4-7-14(10-13)23-3)16(20)12-19-9-5-8-15(22-2)17(19)21/h4-10H,11-12H2,1-3H3
• InChIKey: IHGDTOOGOMHHOZ-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-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.278543
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5776241
• LogD (pH = 7.4): 1.5776241
• Log P: 1.5776241
• 摩尔折射率: 94.7323 cm^3
• 极化性: 35.525745 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: 1.52
• LOG S: -2.92
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6