2-methoxyethyl 6-bromo-5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 191129
• 分子式: C21H21BrO6
• 平均质量: 449.29184
• 单一同位素质量: 448.05215039
• SMILES: c1(c2c(oc1C)cc(c(c2)OCc1cc(OC)ccc1)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1cccc(c1)OC)c(c2)Br
• InChI: InChI=1S/C21H21BrO6/c1-13-20(21(23)26-8-7-24-2)16-10-19(17(22)11-18(16)28-13)27-12-14-5-4-6-15(9-14)25-3/h4-6,9-11H,7-8,12H2,1-3H3
• InChIKey: SLKILTNEHFLVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 6-bromo-5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 6-bromo-5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164247039
• PubChem CID: 1577402

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4663153
• LogD (pH = 7.4): 4.4663153
• Log P: 4.4663153
• 摩尔折射率: 108.2794 cm^3
• 极化性: 42.680424 Å^3
• 极化表面积: 67.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds