N-(3-butanoyl-4-{2-hydroxy-3-[(propan-2-yl)amino](2H5)propoxy}phenyl)butanamide hydrochloride

• ChemBase编号: 165440
• 分子式: C20H33ClN2O4
• 平均质量: 400.94002
• 单一同位素质量: 400.21288523
• SMILES: c1c(ccc(c1C(=O)CCC)OCC(CNC(C)C)O)NC(=O)CCC.Cl
• Canonical SMILES: CCCC(=O)c1cc(ccc1OCC(CNC(C)C)O)NC(=O)CCC.Cl
• InChI: InChI=1S/C20H32N2O4.ClH/c1-5-7-18(24)17-11-15(22-20(25)8-6-2)9-10-19(17)26-13-16(23)12-21-14(3)4;/h9-11,14,16,21,23H,5-8,12-13H2,1-4H3,(H,22,25);1H
• InChIKey: NOQLJJJTTFSZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butanoyl-4-{2-hydroxy-3-[(propan-2-yl)amino](^2H₅)propoxy}phenyl)butanamide hydrochloride
• IUPAC传统名: N-{3-butanoyl-4-[2-hydroxy-3-(isopropylamino)(^2H₅)propoxy]phenyl}butanamide hydrochloride
• 别名: (+/-)-N-[4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy-d5]-3-(1-oxobutyl)phenyl]butanamide Hydrochloride; N-[3-Butanoyl-4-[(2RS)-2-hydroxy-3-[(1-methylethyl)amino]propoxy-d5]phenyl]butanamide Hydrochloride; rac 3-Deacetyl-3-butanoyl Acebutolol-d5 Hydrochloride

登记号

• PubChem SID: 162259573
• PubChem CID: 71315203

理论计算性质

• Acid pKa: 13.921873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.50165904
• LogD (pH = 7.4): 0.5453093
• Log P: 2.679786
• 摩尔折射率: 104.0971 cm^3
• 极化性: 40.183533 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D198502

Labelled Acebutolol (A123800) impurity; a cardioselective β-adrenergic blocker agent.

参考文献

• Basil, B., et al.: J. Med. Chem., 19, 399 (1976)