(2Z)-7-methyl-6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 208777
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OCC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C22H22O7/c1-12(23)11-28-16-7-6-15-20(24)17(29-21(15)13(16)2)8-14-9-18(25-3)22(27-5)19(10-14)26-4/h6-10H,11H2,1-5H3/b17-8-
• InChIKey: SAUGYWKQUYESGP-IUXPMGMMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264687
• PubChem CID: 1785268

理论计算性质

• Acid pKa: 18.275751
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8926194
• LogD (pH = 7.4): 2.8926194
• Log P: 2.8926194
• 摩尔折射率: 107.576 cm^3
• 极化性: 40.90027 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