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

• ChemBase编号: 200588
• 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(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C20H18O7/c1-11(21)26-13-5-6-14-15(10-13)27-16(19(14)22)7-12-8-17(23-2)20(25-4)18(9-12)24-3/h5-10H,1-4H3/b16-7-
• InChIKey: OXJSGEVPNIDOJO-APSNUPSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256498
• PubChem CID: 1758269

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3365214
• LogD (pH = 7.4): 2.3365214
• Log P: 2.3365214
• 摩尔折射率: 97.5683 cm^3
• 极化性: 37.29995 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