3-tert-butyl-5-(7-ethyl-1-benzofuran-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 163415
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(cccc2c1oc(c2)C1CN(C(=O)O1)C(C)(C)C)CC
• Canonical SMILES: CCc1cccc2c1oc(c2)C1OC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H21NO3/c1-5-11-7-6-8-12-9-13(20-15(11)12)14-10-18(16(19)21-14)17(2,3)4/h6-9,14H,5,10H2,1-4H3
• InChIKey: AOVBZKJVAYVKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-5-(7-ethyl-1-benzofuran-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-tert-butyl-5-(7-ethyl-1-benzofuran-2-yl)-1,3-oxazolidin-2-one
• 别名: rac 3-(1,1-Dimethylethyl)-5-(7-ethyl-2-benzofuranyl)-2-oxazolidinone; rac-3-tert-Butyl-5-(7-ethyl-2-benzofuranyl)-2-oxazolidinone

登记号

• CAS号: 1076199-68-2
• PubChem SID: 162257550
• PubChem CID: 13500975

理论计算性质

• 极化性: 32.36784 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7401445
• LogD (pH = 7.4): 3.7401445
• Log P: 3.7401445
• 摩尔折射率: 80.3631 cm^3

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B691740

An intermediate in the synthesis of a metabolite of Bufuralol, a β-adrenergic blocker with peripheral vasodilating activity.

参考文献

• Machin, P.J., et al.: J. Med. Chem., 28, 1648 (1985)