2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-(thian-4-yl)acetamide

• ChemBase编号: 599737
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C14H20N2O3S/c1-15(11-5-8-20-9-6-11)13(17)10-16-7-3-4-12(19-2)14(16)18/h3-4,7,11H,5-6,8-10H2,1-2H3
• InChIKey: UHSSVLWWYBZHIR-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-(thian-4-yl)acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-(thian-4-yl)acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.291306
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.077594064
• LogD (pH = 7.4): 0.07759407
• Log P: 0.07759407
• 摩尔折射率: 81.8139 cm^3
• 极化性: 30.772339 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.88
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4