N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide

• ChemBase编号: 166308
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c1c(ccc(c1C(=O)C)OCC(CO)O)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CO)O
• InChI: InChI=1S/C15H21NO5/c1-3-4-15(20)16-11-5-6-14(13(7-11)10(2)18)21-9-12(19)8-17/h5-7,12,17,19H,3-4,8-9H2,1-2H3,(H,16,20)
• InChIKey: WTQWBNBPVIGMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
• IUPAC传统名: N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
• 别名: N-[3-Acetyl-4-[(2RS)-2,3-dihydroxypropoxy]phenyl]butanamide; (+/-)-N-[3-Acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide; rac Des(isopropylamino) Acebutolol Diol

登记号

• CAS号: 96480-91-0
• PubChem SID: 162260441
• PubChem CID: 13914680

理论计算性质

• Acid pKa: 13.555481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43559998
• LogD (pH = 7.4): 0.43559968
• Log P: 0.43559998
• 摩尔折射率: 79.2697 cm^3
• 极化性: 30.115202 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D290140

Acebutolol (A123800) impurity.