methyl 5-(4-methoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 188138
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(c(oc2c1cc(OC(=O)c1ccc(cc1)OC)cc2)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)c(C(=O)OC)c(o2)C
• InChI: InChI=1S/C19H16O6/c1-11-17(19(21)23-3)15-10-14(8-9-16(15)24-11)25-18(20)12-4-6-13(22-2)7-5-12/h4-10H,1-3H3
• InChIKey: QHVRIKRSPIMURK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244048
• PubChem CID: 854554

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8391716
• LogD (pH = 7.4): 3.8391716
• Log P: 3.8391716
• 摩尔折射率: 90.3402 cm^3
• 极化性: 35.573483 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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