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

• ChemBase编号: 199976
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccc(cc2)C)cc(c1OC)OC
• InChI: InChI=1S/C26H22O7/c1-15-5-7-17(8-6-15)26(28)32-18-9-10-19-20(14-18)33-21(24(19)27)11-16-12-22(29-2)25(31-4)23(13-16)30-3/h5-14H,1-4H3/b21-11-
• InChIKey: ZZZAZTGVGVTRTO-NHDPSOOVSA-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 4-methylbenzoate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 4-methylbenzoate

登记号

• PubChem SID: 164255886
• PubChem CID: 1804571

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.904117
• LogD (pH = 7.4): 4.904117
• Log P: 4.904117
• 摩尔折射率: 123.28 cm^3
• 极化性: 46.75189 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