2-[(2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide

• ChemBase编号: 224184
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c([nH]ccc1=O)C)OCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)COc1c(C)[nH]ccc1=O)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-13(8-9-15-6-4-3-5-7-15)20-17(22)12-23-18-14(2)19-11-10-16(18)21/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: KFGRUQBUBXOUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-[(2-methyl-4-oxo-1H-pyridin-3-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164280094
• PubChem CID: 51052169

理论计算性质

• Acid pKa: 9.354713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1107616
• LogD (pH = 7.4): 2.1062582
• Log P: 2.1108222
• 摩尔折射率: 91.345 cm^3
• 极化性: 34.323944 Å^3
• 极化表面积: 67.43 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