2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol

• ChemBase编号: 4457
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: o1c(cc2c1c(ccc2)CC)C(CNC(C)(C)C)O
• Canonical SMILES: CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O
• InChI: InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
• InChIKey: SSEBTPPFLLCUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol
• IUPAC传统名: bufuralol, hydrochloride
• 别名: Bufuralolum; Bufuralol

登记号

• CAS号: 59652-29-8
• PubChem SID: 99443272; 160967889
• PubChem CID: 71733

理论计算性质

JChem

• Acid pKa: 13.056745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.12975577
• LogD (pH = 7.4): 1.1637151
• Log P: 2.992334
• 摩尔折射率: 77.4349 cm^3
• 极化性: 31.537354 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -3.87
• 溶解度: 3.56e-02 g/l

分子性质

理化性质

• 疏水性(logP): 3.50 [HANSCH,C ET AL. (1995)]

详细说明

DrugBank - DB06726

• Drug Groups: experimental; investigational
• Description: Bufuralol is a new, non-selective -adrenoceptor blocking agent.