2-hydroxy-5-methoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 326819
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(ccc(c1)OC)O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(C(Cc1nccc(c1)C)C)C)O
• InChI: InChI=1S/C18H22N2O3/c1-12-7-8-19-14(9-12)10-13(2)20(3)18(22)16-11-15(23-4)5-6-17(16)21/h5-9,11,13,21H,10H2,1-4H3
• InChIKey: PPBYEPWQIPUFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 2-hydroxy-5-methoxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.606777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0176861
• LogD (pH = 7.4): 3.1860805
• Log P: 3.2152834
• 摩尔折射率: 89.4668 cm^3
• 极化性: 34.107475 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.29
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5