(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase编号: 210549
• 分子式: C21H20O7
• 平均质量: 384.3793
• 单一同位素质量: 384.12090298
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C21H20O7/c1-11-15(27-12(2)22)7-6-14-19(23)16(28-20(11)14)8-13-9-17(24-3)21(26-5)18(10-13)25-4/h6-10H,1-5H3/b16-8-
• InChIKey: RUNORKAFKAGBQW-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC传统名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl acetate

登记号

• PubChem SID: 164266459
• PubChem CID: 1793322

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.849943
• LogD (pH = 7.4): 2.849943
• Log P: 2.849943
• 摩尔折射率: 102.6095 cm^3
• 极化性: 39.06099 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 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