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

• ChemBase编号: 201485
• 分子式: C20H18O7
• 平均质量: 370.35272
• 单一同位素质量: 370.10525292
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C20H18O7/c1-23-15-7-4-12(8-17(15)24-2)9-18-20(22)14-6-5-13(10-16(14)27-18)26-11-19(21)25-3/h4-10H,11H2,1-3H3/b18-9-
• InChIKey: HTJKFBGXIPBCRA-NVMNQCDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257395
• PubChem CID: 1760110

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.353138
• LogD (pH = 7.4): 2.353138
• Log P: 2.353138
• 摩尔折射率: 97.2896 cm^3
• 极化性: 37.318813 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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