2-hydroxy-2-(4-methoxyphenyl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase编号: 849944
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(C(c1ccc(cc1)OC)O)NCCCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCCCc1cccnc1)O
• InChI: InChI=1S/C17H20N2O3/c1-22-15-8-6-14(7-9-15)16(20)17(21)19-11-3-5-13-4-2-10-18-12-13/h2,4,6-10,12,16,20H,3,5,11H2,1H3,(H,19,21)
• InChIKey: YWCGFXZBGDNRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-N-[3-(pyridin-3-yl)propyl]acetamide
• 别名: 2-hydroxy-2-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.465785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3024727
• LogD (pH = 7.4): 1.3935935
• Log P: 1.3949283
• 摩尔折射率: 83.6976 cm^3
• 极化性: 32.56898 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.31
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7