ethyl 2-(4-methoxyphenyl)-5-(propanoyloxy)-1-benzofuran-3-carboxylate

• ChemBase编号: 191116
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(c(oc2c1cc(OC(=O)CC)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C21H20O6/c1-4-18(22)26-15-10-11-17-16(12-15)19(21(23)25-5-2)20(27-17)13-6-8-14(24-3)9-7-13/h6-12H,4-5H2,1-3H3
• InChIKey: QQVGJDOMCSUTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-methoxyphenyl)-5-(propanoyloxy)-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 2-(4-methoxyphenyl)-5-(propanoyloxy)-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164247026
• PubChem CID: 1427458

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.210006
• LogD (pH = 7.4): 4.210006
• Log P: 4.210006
• 摩尔折射率: 98.9092 cm^3
• 极化性: 40.71661 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 8
• 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