[2-(acetyloxy)-5-{2-[benzyl(tert-butyl)amino]acetyl}phenyl]methyl acetate

• ChemBase编号: 166754
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c1(ccc(cc1COC(=O)C)C(=O)CN(C(C)(C)C)Cc1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)CN(C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H29NO5/c1-17(26)29-16-21-13-20(11-12-23(21)30-18(2)27)22(28)15-25(24(3,4)5)14-19-9-7-6-8-10-19/h6-13H,14-16H2,1-5H3
• InChIKey: NCQOUEUIEVCLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(acetyloxy)-5-{2-[benzyl(tert-butyl)amino]acetyl}phenyl]methyl acetate
• IUPAC传统名: [2-(acetyloxy)-5-{2-[benzyl(tert-butyl)amino]acetyl}phenyl]methyl acetate
• 别名: 2-[(1,1-Dimethylethyl)benzylamino]-1-[4-acetoxy-3-(acetoxymethyl)phenyl]ethanone; Di-O-acetyl N-Benzyl Salbutamon

登记号

• PubChem SID: 162260887
• PubChem CID: 188203

理论计算性质

• Acid pKa: 16.980804
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2964908
• LogD (pH = 7.4): 3.0030143
• Log P: 3.481861
• 摩尔折射率: 115.4078 cm^3
• 极化性: 45.0972 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Tetrahydrofuran
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - D309280

Protected Albuterol (A514500) impurity.