ethyl 3-(3,4-dimethoxyphenyl)-7-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 191505
• 分子式: C37H30O10
• 平均质量: 634.6281
• 单一同位素质量: 634.18389716
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2oc(c(c(=O)c2cc1)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1c(oc2c1cc(OCC)cc2)c1ccccc1
• InChI: InChI=1S/C37H30O10/c1-5-43-23-14-17-27-26(19-23)32(34(46-27)21-10-8-7-9-11-21)36(39)45-24-13-15-25-29(20-24)47-35(37(40)44-6-2)31(33(25)38)22-12-16-28(41-3)30(18-22)42-4/h7-20H,5-6H2,1-4H3
• InChIKey: AQQSIIYBYSLGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-7-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-7-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164247415
• PubChem CID: 3792719

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.97281
• LogD (pH = 7.4): 6.97281
• Log P: 6.97281
• 摩尔折射率: 172.3591 cm^3
• 极化性: 68.4421 Å^3
• 极化表面积: 119.73 Å^2
• 可自由旋转的化学键: 12
• 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