(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase编号: 216274
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OC(=O)C
• InChI: InChI=1S/C20H18O6/c1-11-7-14(25-12(2)21)10-17-19(11)20(22)18(26-17)9-13-5-6-15(23-3)16(8-13)24-4/h5-10H,1-4H3/b18-9-
• InChIKey: AEWZAERYUSPBIU-NVMNQCDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272184
• PubChem CID: 8015976

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0076141
• LogD (pH = 7.4): 3.0076141
• Log P: 3.0076141
• 摩尔折射率: 96.1463 cm^3
• 极化性: 36.520126 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 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