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

• ChemBase编号: 187158
• 分子式: C21H22O7
• 平均质量: 386.39518
• 单一同位素质量: 386.13655304
• SMILES: c1(c(oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2)C)C(=O)OC(C)C
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C)C
• InChI: InChI=1S/C21H22O7/c1-11(2)26-21(23)19-13(4)28-17-7-6-15(9-16(17)19)25-10-14-8-18(20(22)24-5)27-12(14)3/h6-9,11H,10H2,1-5H3
• InChIKey: ZMADVJFOYAPZRL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243068
• PubChem CID: 988703

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9388773
• LogD (pH = 7.4): 3.9388773
• Log P: 3.9388773
• 摩尔折射率: 101.8832 cm^3
• 极化性: 39.77817 Å^3
• 极化表面积: 88.11 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