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

• ChemBase编号: 826572
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c(cnc1CNC(=O)C(c1cc(ccc1)C)N(C)C)C)O)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1ncc(c(c1C)O)C)N(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12-7-6-8-15(9-12)17(22(4)5)19(24)21-11-16-14(3)18(23)13(2)10-20-16/h6-10,17H,11H2,1-5H3,(H,20,23)(H,21,24)
• InChIKey: XPUGTPKNEVNKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.795755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9874186
• LogD (pH = 7.4): 2.5630882
• Log P: 2.846287
• 摩尔折射率: 96.1875 cm^3
• 极化性: 36.857986 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.11
• LOG S: -4.24
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5