(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase编号: 210343
• 分子式: C28H26O9
• 平均质量: 506.50064
• 单一同位素质量: 506.15768241
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)c1c(OC)cccc1OC
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)c2c(OC)cccc2OC)cc(c1OC)OC
• InChI: InChI=1S/C28H26O9/c1-15-18(37-28(30)24-19(31-2)8-7-9-20(24)32-3)11-10-17-25(29)21(36-26(15)17)12-16-13-22(33-4)27(35-6)23(14-16)34-5/h7-14H,1-6H3/b21-12-
• InChIKey: OIZPSMUSQTWBQZ-MTJSOVHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266253
• PubChem CID: 1791397

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.5887747
• LogD (pH = 7.4): 4.5887747
• Log P: 4.5887747
• 摩尔折射率: 136.2064 cm^3
• 极化性: 51.826984 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds