2-[4-fluoro(2H4)phenoxy]-N-methoxy-N-methylacetamide

• ChemBase编号: 169200
• 分子式: C10H12FNO3
• 平均质量: 213.2055832
• 单一同位素质量: 213.08012147
• SMILES: c1c(ccc(c1)OCC(=O)N(C)OC)F
• Canonical SMILES: CON(C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C10H12FNO3/c1-12(14-2)10(13)7-15-9-5-3-8(11)4-6-9/h3-6H,7H2,1-2H3
• InChIKey: MIIHTIGREDJGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro(^2H₄)phenoxy]-N-methoxy-N-methylacetamide
• IUPAC传统名: 2-[4-fluoro(^2H₄)phenoxy]-N-methoxy-N-methylacetamide
• 别名: 2-(4-Fluorophenoxy-d4)-N-methoxy-N-methyl-acetamide

登记号

• PubChem SID: 162263332
• PubChem CID: 71316860

理论计算性质

• Acid pKa: 14.012548
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2277722
• LogD (pH = 7.4): 1.2277721
• Log P: 1.2277722
• 摩尔折射率: 51.788 cm^3
• 极化性: 20.057775 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - F595542

Used in the preparation of labelled Lipoxin analogs.

参考文献

• Guilford, W., et al.: J. Med. Chem., 47, 2157 (2004)