2-methoxyethyl 5-{[5-(methoxycarbonyl)-2-methylfuran-3-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 187375
• 分子式: C21H22O8
• 平均质量: 402.39458
• 单一同位素质量: 402.13146766
• SMILES: c1(c(oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2
• InChI: InChI=1S/C21H22O8/c1-12-14(9-18(28-12)20(22)25-4)11-27-15-5-6-17-16(10-15)19(13(2)29-17)21(23)26-8-7-24-3/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: RWGBHQGHZATKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 5-{[5-(methoxycarbonyl)-2-methylfuran-3-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 5-{[5-(methoxycarbonyl)-2-methylfuran-3-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164243285
• PubChem CID: 648323

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1185188
• LogD (pH = 7.4): 3.1185188
• Log P: 3.1185188
• 摩尔折射率: 103.7593 cm^3
• 极化性: 40.501072 Å^3
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 10
• 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