3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase编号: 192062
• 分子式: C34H26O7
• 平均质量: 546.56604
• 单一同位素质量: 546.16785317
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(c(=O)c(c(o2)C)c2ccc(cc2)OC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)oc(c(c3=O)c1ccc(cc1)OC)C)c(o2)c1ccccc1
• InChI: InChI=1S/C34H26O7/c1-4-38-24-15-17-28-27(18-24)31(33(41-28)22-8-6-5-7-9-22)34(36)40-25-14-16-26-29(19-25)39-20(2)30(32(26)35)21-10-12-23(37-3)13-11-21/h5-19H,4H2,1-3H3
• InChIKey: MLONXEWGHBYDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164247972
• PubChem CID: 1603127

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.9688916
• LogD (pH = 7.4): 6.9688916
• Log P: 6.9688916
• 摩尔折射率: 154.892 cm^3
• 极化性: 61.500237 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds