N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 413003
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(c(cnc1CNC(=O)COc1ccc(C(=O)CC)cc1)C)O)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H22N2O4/c1-4-17(22)14-5-7-15(8-6-14)25-11-18(23)21-10-16-13(3)19(24)12(2)9-20-16/h5-9H,4,10-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: INPSRGWWSFDXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.787531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2769566
• LogD (pH = 7.4): 2.2798107
• Log P: 2.2800248
• 摩尔折射率: 94.3512 cm^3
• 极化性: 36.152622 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7