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

• ChemBase编号: 190698
• 分子式: C20H18BrFO5
• 平均质量: 437.2563232
• 单一同位素质量: 436.0321639
• SMILES: c1(c2c(oc1C)cc(c(c2)OCc1ccc(F)cc1)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1ccc(cc1)F)c(c2)Br
• InChI: InChI=1S/C20H18BrFO5/c1-12-19(20(23)25-8-7-24-2)15-9-18(16(21)10-17(15)27-12)26-11-13-3-5-14(22)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: GJSKERFOPKJCNI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246608
• PubChem CID: 1636917

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7666883
• LogD (pH = 7.4): 4.7666883
• Log P: 4.7666883
• 摩尔折射率: 102.0326 cm^3
• 极化性: 39.891026 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 8
• 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