N-benzyl-2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-methylacetamide

• ChemBase编号: 225360
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N(Cc1ccccc1)C)OC
• InChI: InChI=1S/C17H20N2O4/c1-18(9-13-6-4-3-5-7-13)17(22)11-19-10-16(23-2)15(21)8-14(19)12-20/h3-8,10,20H,9,11-12H2,1-2H3
• InChIKey: PSEATPSZFVMNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-methylacetamide
• IUPAC传统名: N-benzyl-2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-methylacetamide

登记号

• PubChem SID: 164281270
• PubChem CID: 56763567

理论计算性质

• Acid pKa: 14.8253975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5208312
• LogD (pH = 7.4): 0.5208313
• Log P: 0.5208313
• 摩尔折射率: 89.3053 cm^3
• 极化性: 33.117523 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds