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

• ChemBase编号: 198628
• 分子式: C21H20O7
• 平均质量: 384.3793
• 单一同位素质量: 384.12090298
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C21H20O7/c1-4-26-20(22)12-27-15-5-7-16-18(11-15)28-19(21(16)23)10-13-9-14(24-2)6-8-17(13)25-3/h5-11H,4,12H2,1-3H3/b19-10-
• InChIKey: GKHOPXJDOPVNFA-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254538
• PubChem CID: 1752994

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.709946
• LogD (pH = 7.4): 2.709946
• Log P: 2.709946
• 摩尔折射率: 102.0382 cm^3
• 极化性: 39.152237 Å^3
• 极化表面积: 80.29 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