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

• ChemBase编号: 199809
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(C)cccc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1C)OC
• InChI: InChI=1S/C26H22O7/c1-15-7-5-6-8-18(15)26(28)32-17-9-10-19-21(13-17)33-24(25(19)27)12-16-11-22(30-3)23(31-4)14-20(16)29-2/h5-14H,1-4H3/b24-12-
• InChIKey: MSJUVXQUAYCWCX-MSXFZWOLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255719
• PubChem CID: 1756306

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: 46.752056 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