2,6-dihydroxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 559164
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: C(=O)(c1c(O)cccc1O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(NC(=O)c1c(O)cccc1O)Cc1ncccc1C
• InChI: InChI=1S/C16H18N2O3/c1-10-5-4-8-17-12(10)9-11(2)18-16(21)15-13(19)6-3-7-14(15)20/h3-8,11,19-20H,9H2,1-2H3,(H,18,21)
• InChIKey: YRVFCBLCXGPALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 2,6-dihydroxy-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.039639
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3651867
• LogD (pH = 7.4): 3.4039013
• Log P: 3.4957132
• 摩尔折射率: 80.0878 cm^3
• 极化性: 30.363232 Å^3
• 极化表面积: 82.45 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: 4
• 质子供体: 3
• Log P: 2.89
• LOG S: -1.88
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4