ethyl 2-(4-methoxyphenyl)-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

• ChemBase编号: 191149
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: c1(c(oc2c1cc(OC(=O)C(C)C)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)C(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H22O6/c1-5-26-22(24)19-17-12-16(27-21(23)13(2)3)10-11-18(17)28-20(19)14-6-8-15(25-4)9-7-14/h6-13H,5H2,1-4H3
• InChIKey: IODHAEHGGUFDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-methoxyphenyl)-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 2-(4-methoxyphenyl)-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164247059
• PubChem CID: 1427109

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7529926
• LogD (pH = 7.4): 4.7529926
• Log P: 4.7529926
• 摩尔折射率: 103.4837 cm^3
• 极化性: 42.559784 Å^3
• 极化表面积: 74.97 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