2-methoxyethyl 6-bromo-5-[(4-ethenylphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 190955
• 分子式: C22H21BrO5
• 平均质量: 445.30314
• 单一同位素质量: 444.05723577
• SMILES: c1(c2c(oc1C)cc(c(c2)OCc1ccc(C=C)cc1)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1ccc(cc1)C=C)c(c2)Br
• InChI: InChI=1S/C22H21BrO5/c1-4-15-5-7-16(8-6-15)13-27-20-11-17-19(12-18(20)23)28-14(2)21(17)22(24)26-10-9-25-3/h4-8,11-12H,1,9-10,13H2,2-3H3
• InChIKey: LCMXTLABWRPPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 6-bromo-5-[(4-ethenylphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 6-bromo-5-[(4-ethenylphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164246865
• PubChem CID: 1761834

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3606887
• LogD (pH = 7.4): 5.3606887
• Log P: 5.3606887
• 摩尔折射率: 111.5025 cm^3
• 极化性: 43.613976 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 9
• 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