2-[4-(2-methoxypyridin-3-yl)-2-methylphenoxy]acetamide

• ChemBase编号: 641418
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(c2c(nccc2)OC)cc(c(OCC(=O)N)cc1)C
• Canonical SMILES: COc1ncccc1c1ccc(c(c1)C)OCC(=O)N
• InChI: InChI=1S/C15H16N2O3/c1-10-8-11(5-6-13(10)20-9-14(16)18)12-4-3-7-17-15(12)19-2/h3-8H,9H2,1-2H3,(H2,16,18)
• InChIKey: ZHWCWXAUFDDAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridin-3-yl)-2-methylphenoxy]acetamide
• IUPAC传统名: 2-[4-(2-methoxypyridin-3-yl)-2-methylphenoxy]acetamide
• 别名: 2-[4-(2-methoxypyridin-3-yl)-2-methylphenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.29365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8656274
• LogD (pH = 7.4): 1.8663664
• Log P: 1.8663758
• 摩尔折射率: 75.2252 cm^3
• 极化性: 30.229658 Å^3
• 极化表面积: 74.44 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: 1.93
• LOG S: -2.83
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 5