2-{4-[(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide

• ChemBase编号: 179869
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: C(=O)(Cc1ccc(OC[C@@H](CNC(C)C)O)cc1)N
• Canonical SMILES: O[C@@H](COc1ccc(cc1)CC(=O)N)CNC(C)C
• InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
• InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide
• IUPAC传统名: 2-{4-[(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide
• 别名: Atenix; Atenol; Cuxanorm; Myocord; Prenormin; Selobloc; Tenoblock; Tenoretic; Tenormin; Totamol; Vasaten; Atenolol

登记号

• CAS号: 29122-68-7
• PubChem SID: 164235779
• PubChem CID: 180559

理论计算性质

• Acid pKa: 14.078504
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7682068
• LogD (pH = 7.4): -1.8002133
• Log P: 0.42502484
• 摩尔折射率: 73.5053 cm^3
• 极化性: 29.0903 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Beta1-receptor specific antagonist; Beta-Adrenergic blocker

产品相关信息

• 应用领域: Antihypertensive agent; Can be used to treat cardiovascular diseases and conditions such as hypertension, coronary heart disease, arrhythmias, angina (chest pain) and; to treat and reduce the risk of heart complications following myocardial infarction (heart attack)

参考文献

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