ethyl 6-bromo-5-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase编号: 190986
• 分子式: C22H21BrO4
• 平均质量: 429.30374
• 单一同位素质量: 428.06232115
• SMILES: c1(c(oc2c1cc(c(c2)Br)OCC=C(C)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC=C(C)C)c(c2)Br)c1ccccc1
• InChI: InChI=1S/C22H21BrO4/c1-4-25-22(24)20-16-12-19(26-11-10-14(2)3)17(23)13-18(16)27-21(20)15-8-6-5-7-9-15/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: ZIIOUMIVSGXABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-bromo-5-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 6-bromo-5-[(3-methylbut-2-en-1-yl)oxy]-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164246896
• PubChem CID: 1761862

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.032208
• LogD (pH = 7.4): 6.032208
• Log P: 6.032208
• 摩尔折射率: 109.8909 cm^3
• 极化性: 44.23515 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds