N-{5-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-yl}-2-methylpropanamide

• ChemBase编号: 558150
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: n1c(NC(=O)C(C)C)ccc(c1C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(nc1C)NC(=O)C(C)C
• InChI: InChI=1S/C17H20N2O2/c1-11(2)17(21)19-16-8-7-15(12(3)18-16)14-6-4-5-13(9-14)10-20/h4-9,11,20H,10H2,1-3H3,(H,18,19,21)
• InChIKey: VQEMHOVDHIJFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-yl}-2-methylpropanamide
• IUPAC传统名: N-{5-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-yl}-2-methylpropanamide
• 别名: N-{5-[3-(hydroxymethyl)phenyl]-6-methylpyridin-2-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.072583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8092933
• LogD (pH = 7.4): 2.8420646
• Log P: 2.8425093
• 摩尔折射率: 84.8226 cm^3
• 极化性: 33.18099 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.31
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4