[2-(3,4-dimethoxyphenyl)ethyl][2-hydroxy-3-(3-methylphenoxy)propyl]amine

• ChemBase编号: 1147
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: O(CC(O)CNCCc1cc(OC)c(OC)cc1)c1cc(ccc1)C
• Canonical SMILES: COc1cc(CCNCC(COc2cccc(c2)C)O)ccc1OC
• InChI: InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
• InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl][2-hydroxy-3-(3-methylphenoxy)propyl]amine
• IUPAC传统名: bevantololum
• 别名: Bevantololum [inn-latin]; 1-(3,4-Dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol; Bevantolol

登记号

• CAS号: 59170-23-9
• PubChem SID: 160964610; 46506014
• PubChem CID: 2372

理论计算性质

JChem

• Acid pKa: 14.088177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1069487
• LogD (pH = 7.4): 1.1327032
• Log P: 3.0320494
• 摩尔折射率: 98.5433 cm^3
• 极化性: 38.675465 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -4.4
• 溶解度: 1.37e-02 g/l

分子性质

理化性质

• 疏水性(logP): 3.00 [HANSCH,C ET AL. (1995)]

详细说明

DrugBank - DB01295

• Drug Groups: approved
• Description: Bevantolol is a beta-1 adrenoceptor antagonist that has been shown to be as effective as other beta blockers for the treatment of angina pectoris and hypertension. Mechanism of Action Animal experiments confirm both agonist and antagonist effects on alpha-receptors, in addition to antagonist activity at beta-1 receptors.
• Indication: For the treatment of angina pectoris and hypertension.
• Pharmacology: Bevantolol is a beta-1 adrenoceptor antagonist that has been shown to be as effective as other beta blockers for the treatment of angina pectoris and hypertension.
• Affected Organisms: Humans and other mammals
• References: Vaughan Williams EM: Bevantolol: a beta-1 adrenoceptor antagonist with unique additional actions. J Clin Pharmacol. 1987 Jul;27(7):450-60. [Pubmed]

参考文献

• Vaughan Williams EM: Bevantolol: a beta-1 adrenoceptor antagonist with unique additional actions. J Clin Pharmacol. 1987 Jul;27(7):450-60. Pubmed