N-{3-acetyl-4-[(2H3)oxiran-2-yl(2H2)methoxy]phenyl}butanamide

• ChemBase编号: 159253
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c1c(ccc(c1C(=O)C)OCC1CO1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC1CO1
• InChI: InChI=1S/C15H19NO4/c1-3-4-15(18)16-11-5-6-14(13(7-11)10(2)17)20-9-12-8-19-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,16,18)
• InChIKey: MFGKLROXINRXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-acetyl-4-[(^2H₃)oxiran-2-yl(^2H₂)methoxy]phenyl}butanamide
• IUPAC传统名: N-{3-acetyl-4-[(^2H₃)oxiran-2-yl(^2H₂)methoxy]phenyl}butanamide
• 别名: N-[3-Acetyl-4-(oxiranylmethoxy)phenyl]-butanamide-d5; Acebutolol Impurity A (EP)-d5; 3'-Acetyl-4'-(2,3-epoxypropoxy-d5)butyranilide

登记号

• PubChem SID: 162253388
• PubChem CID: 45038082

理论计算性质

• Acid pKa: 14.3896675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5973035
• LogD (pH = 7.4): 1.5973035
• Log P: 1.5973035
• 摩尔折射率: 75.7596 cm^3
• 极化性: 28.815405 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White Powder

详细说明

Toronto Research Chemicals - A173782

Intermediate in the preparation of labelled Acebutolol

参考文献

• Andresen, B., et al.: Drug Metab. Disposition, 7, 360 (1979)