2-{[1-(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-yl]oxy}-N-(2-phenylethyl)acetamide

• ChemBase编号: 224168
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(n(ccc1=O)CCO)C)OCC(=O)NCCc1ccccc1
• Canonical SMILES: OCCn1ccc(=O)c(c1C)OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-14-18(16(22)8-10-20(14)11-12-21)24-13-17(23)19-9-7-15-5-3-2-4-6-15/h2-6,8,10,21H,7,9,11-13H2,1H3,(H,19,23)
• InChIKey: URTQMGFAEFYKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydropyridin-3-yl]oxy}-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{[1-(2-hydroxyethyl)-2-methyl-4-oxopyridin-3-yl]oxy}-N-(2-phenylethyl)acetamide

登记号

• PubChem SID: 164280078
• PubChem CID: 51052153

理论计算性质

• Acid pKa: 15.083046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.942624
• LogD (pH = 7.4): 0.9426244
• Log P: 0.9426244
• 摩尔折射率: 93.9122 cm^3
• 极化性: 34.95641 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 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