ethyl 5-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 195238
• 分子式: C24H22O6
• 平均质量: 406.42788
• 单一同位素质量: 406.14163842
• SMILES: c1(c(oc2c1cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(cc2)OCc1cc(=O)oc2c1c(C)cc(c2)C
• InChI: InChI=1S/C24H22O6/c1-5-27-24(26)23-15(4)29-19-7-6-17(11-18(19)23)28-12-16-10-21(25)30-20-9-13(2)8-14(3)22(16)20/h6-11H,5,12H2,1-4H3
• InChIKey: GHJLKESBPBTIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 5-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164251148
• PubChem CID: 1522851

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.881947
• LogD (pH = 7.4): 4.881947
• Log P: 4.881947
• 摩尔折射率: 112.7123 cm^3
• 极化性: 43.74767 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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