N-[4-(2-hydroxy-3-{[(1,1,1,3,3,3-2H6)propan-2-yl]amino}propoxy)phenyl]acetamide

• ChemBase编号: 176851
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1c(ccc(c1)OCC(CNC(C)C)O)NC(=O)C
• Canonical SMILES: OC(COc1ccc(cc1)NC(=O)C)CNC(C)C
• InChI: InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)
• InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-hydroxy-3-{[(1,1,1,3,3,3-^2H₆)propan-2-yl]amino}propoxy)phenyl]acetamide
• IUPAC传统名: N-(4-{2-hydroxy-3-[(1,1,1,3,3,3-^2H₆)propan-2-ylamino]propoxy}phenyl)acetamide
• 别名: N-[4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]acetamide-d6; (±)-Practolol-d6; 1-(4-Acetamidophenoxy)-3-isopropylamino-2-propanol-d6; Dalzic-d6; Eraldin-d6; ICI 50172-d6; DL-4'-[2-Hydroxy-3-(isopropylamino)propoxy]acetanilide-d6; AY 21011-d6; Teranol-d6; 4'-[2-Hydroxy-3-(isopropylamino)propoxy]acetanilide-d6; Racemic Practolol-d6; dl-Practolol-d6; rac Practolol-d6

登记号

• PubChem SID: 164232761
• PubChem CID: 71751733

理论计算性质

• Acid pKa: 14.03433
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3613021
• LogD (pH = 7.4): -1.3933091
• Log P: 0.83192956
• 摩尔折射率: 75.2385 cm^3
• 极化性: 29.080378 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P699203

Labelled Practolol. Proctolol is a selective adrenergic β-receptor blocking drug with antihyperstensive activity. Practolol has been used in the emergency treatment of cardiac arrhythmias.

参考文献

• Estler, C.J. et al.: J. Pharm. Pharmacol., 21, 554 (1969)
• Taylor, S.H. et al.: Int. J. Clin. Pharmacol. Biopharm., 12, 305 (1969)
• Hoskins, E.J. et al.: Res. Comm. Chem. Pathol. Pharmacol., 21, 165 (1969)