2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(3-methylbutyl)acetamide

• ChemBase编号: 225125
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCCC(C)C)OC
• InChI: InChI=1S/C14H22N2O4/c1-10(2)4-5-15-14(19)8-16-7-13(20-3)12(18)6-11(16)9-17/h6-7,10,17H,4-5,8-9H2,1-3H3,(H,15,19)
• InChIKey: HNFQVTMKHMYPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(3-methylbutyl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164281035
• PubChem CID: 56723694

理论计算性质

• Acid pKa: 14.747848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18360017
• LogD (pH = 7.4): 0.18360022
• Log P: 0.18360025
• 摩尔折射率: 78.2182 cm^3
• 极化性: 29.076252 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 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