N-{3-[hydroxy(phenyl)methyl]pyridin-2-yl}-2,2-dimethylpropanamide

• ChemBase编号: 176813
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1ccnc(c1C(c1ccccc1)O)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1C(c1ccccc1)O
• InChI: InChI=1S/C17H20N2O2/c1-17(2,3)16(21)19-15-13(10-7-11-18-15)14(20)12-8-5-4-6-9-12/h4-11,14,20H,1-3H3,(H,18,19,21)
• InChIKey: SOXFRJCJASVFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[hydroxy(phenyl)methyl]pyridin-2-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{3-[hydroxy(phenyl)methyl]pyridin-2-yl}-2,2-dimethylpropanamide
• 别名: N-[3-(Hydroxyphenylmethyl)-2-pyridinyl]-2,2-dimethyl-propanamide; 2-Pivaloylamino-3-(α-hydroxybenzyl)pyridine

登记号

• CAS号: 86847-67-8
• PubChem SID: 164232723
• PubChem CID: 3716221

理论计算性质

• Acid pKa: 11.766859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3980994
• LogD (pH = 7.4): 3.4040732
• Log P: 3.4041681
• 摩尔折射率: 83.8787 cm^3
• 极化性: 31.880232 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid