ethyl 2-{[2-methyl-3-(2-methyl-1-benzofuran-3-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 182750
• 分子式: C23H20O6
• 平均质量: 392.4013
• 单一同位素质量: 392.12598836
• SMILES: c1(c2c(oc3c2cccc3)C)c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1c(C)oc2c1cccc2)C
• InChI: InChI=1S/C23H20O6/c1-4-26-20(24)12-27-15-9-10-17-19(11-15)29-14(3)22(23(17)25)21-13(2)28-18-8-6-5-7-16(18)21/h5-11H,4,12H2,1-3H3
• InChIKey: ZAPBAOSTZKRJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-methyl-3-(2-methyl-1-benzofuran-3-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[2-methyl-3-(2-methyl-1-benzofuran-3-yl)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164238660
• PubChem CID: 1548064

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.72134
• LogD (pH = 7.4): 3.72134
• Log P: 3.72134
• 摩尔折射率: 107.6156 cm^3
• 极化性: 42.05888 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds