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

• ChemBase编号: 216342
• 分子式: C21H20O7
• 平均质量: 384.3793
• 单一同位素质量: 384.12090298
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)OC(=O)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OC(=O)C
• InChI: InChI=1S/C21H20O7/c1-11-6-14(27-12(2)22)10-15-19(11)20(23)16(28-15)7-13-8-17(24-3)21(26-5)18(9-13)25-4/h6-10H,1-5H3/b16-7-
• InChIKey: SGKDGCNJIDYBQV-APSNUPSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272252
• PubChem CID: 8016029

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: 39.060005 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