methyl 2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 199808
• 分子式: C21H20O8
• 平均质量: 400.3787
• 单一同位素质量: 400.1158176
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O
• InChI: InChI=1S/C21H20O8/c1-24-15-10-18(26-3)17(25-2)7-12(15)8-19-21(23)14-6-5-13(9-16(14)29-19)28-11-20(22)27-4/h5-10H,11H2,1-4H3/b19-8-
• InChIKey: FRDUSOUSJGSPPL-UWVJOHFNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate

登记号

• PubChem SID: 164255718
• PubChem CID: 1756303

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1954665
• LogD (pH = 7.4): 2.1954665
• Log P: 2.1954665
• 摩尔折射率: 103.7528 cm^3
• 极化性: 39.86314 Å^3
• 极化表面积: 89.52 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