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

• ChemBase编号: 192083
• 分子式: C35H28O8
• 平均质量: 576.59202
• 单一同位素质量: 576.17841786
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(c(=O)c(c(o2)C)c2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)oc(c(c3=O)c1ccc(c(c1)OC)OC)C)c(o2)c1ccccc1
• InChI: InChI=1S/C35H28O8/c1-5-40-23-13-16-27-26(18-23)32(34(43-27)21-9-7-6-8-10-21)35(37)42-24-12-14-25-29(19-24)41-20(2)31(33(25)36)22-11-15-28(38-3)30(17-22)39-4/h6-19H,5H2,1-4H3
• InChIKey: WHKYBVRHSQWDQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247993
• PubChem CID: 1573013

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.8112206
• LogD (pH = 7.4): 6.8112206
• Log P: 6.8112206
• 摩尔折射率: 161.3552 cm^3
• 极化性: 64.00593 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 9
• 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