2-methoxyethyl 2-methyl-5-(3,4,5-trimethoxybenzoyloxy)-1-benzofuran-3-carboxylate

• ChemBase编号: 197560
• 分子式: C23H24O9
• 平均质量: 444.43126
• 单一同位素质量: 444.14203235
• SMILES: c1(c(oc2c1cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H24O9/c1-13-20(23(25)30-9-8-26-2)16-12-15(6-7-17(16)31-13)32-22(24)14-10-18(27-3)21(29-5)19(11-14)28-4/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: UPMRAEFZJSUEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-methyl-5-(3,4,5-trimethoxybenzoyloxy)-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-methyl-5-(3,4,5-trimethoxybenzoyloxy)-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164253470
• PubChem CID: 1751313

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4768536
• LogD (pH = 7.4): 3.4768536
• Log P: 3.4768536
• 摩尔折射率: 114.3101 cm^3
• 极化性: 45.037655 Å^3
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 11
• 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