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

• ChemBase编号: 199622
• 分子式: C27H24O7
• 平均质量: 460.47526
• 单一同位素质量: 460.15220311
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)c1ccccc1)cc2
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C27H24O7/c1-4-32-27(29)26(17-9-6-5-7-10-17)33-19-13-14-20-22(16-19)34-23(24(20)28)15-18-11-8-12-21(30-2)25(18)31-3/h5-16,26H,4H2,1-3H3/b23-15-
• InChIKey: QZKJUDBRCNUEBN-HAHDFKILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255532
• PubChem CID: 5845437

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.646375
• LogD (pH = 7.4): 4.646375
• Log P: 4.646375
• 摩尔折射率: 126.3961 cm^3
• 极化性: 48.710068 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 9
• 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