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

• ChemBase编号: 1149
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: O(C[C@@H](O)CNC(C)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: O[C@H](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)/t13-/m0/s1
• InChIKey: DURULFYMVIFBIR-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide
• IUPAC传统名: @practolol
• 别名: Tocris-0831; Practolol

登记号

• CAS号: 6673-35-4
• PubChem SID: 160964612
• PubChem CID: 443371

理论计算性质

JChem

• 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
• 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

ALOGPS 2.1

• 溶解度: 4.90e-01 g/l
• Log P: 0.53
• LOG S: -2.74

分子性质

理化性质

• 疏水性(logP): 0.79 [HANSCH,C ET AL. (1995)]

详细说明

DrugBank - DB01297

• Drug Groups: approved
• Description: A beta-adrenergic antagonist that has been used in the emergency treatment of cardiac arrhythmias. [PubChem]
• Indication: Used in the emergency treatment of cardiac arrhythmias.
• Pharmacology: Practolol is a beta-adrenergic receptor antagonist that has been used in the emergency treatment of cardiac arrhythmias. Beta blockers inhibit normal epinephrine-mediated sympathetic actions, but have minimal effect on resting subjects. That is, they reduce the effect of excitement/physical exertion on heart rate and force of contraction and dilation of blood vessels.
• Toxicity: Symptoms of overdose include abdominal irritation, central nervous system depression, coma, extremely slow heartbeat, heart failure, lethargy, low blood pressure, and wheezing.
• External Links: Wikipedia