2-(4-propanoylphenoxy)-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 595430
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(NCCc1ncccc1)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H20N2O3/c1-2-17(21)14-6-8-16(9-7-14)23-13-18(22)20-12-10-15-5-3-4-11-19-15/h3-9,11H,2,10,12-13H2,1H3,(H,20,22)
• InChIKey: BOQUWFSGOSMJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(4-propionylphenoxy)-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.574786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7497628
• LogD (pH = 7.4): 1.7931752
• Log P: 1.79376
• 摩尔折射率: 86.9873 cm^3
• 极化性: 33.84877 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.62
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8