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

• ChemBase编号: 199785
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC=C)cc2
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C22H20O7/c1-4-10-27-20(23)13-28-15-8-9-16-18(12-15)29-19(21(16)24)11-14-6-5-7-17(25-2)22(14)26-3/h4-9,11-12H,1,10,13H2,2-3H3/b19-11-
• InChIKey: XCNKFVUHKMKCKT-ODLFYWEKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255695
• PubChem CID: 1756213

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0843878
• LogD (pH = 7.4): 3.0843878
• Log P: 3.0843878
• 摩尔折射率: 106.4523 cm^3
• 极化性: 40.743473 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