methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase编号: 201588
• 分子式: C22H20O8
• 平均质量: 412.3894
• 单一同位素质量: 412.1158176
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C22H20O8/c1-4-27-19(23)12-28-16-9-10-17-18(11-16)29-13(2)21(20(17)24)30-15-7-5-14(6-8-15)22(25)26-3/h5-11H,4,12H2,1-3H3
• InChIKey: DWPHLBPUKCMCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC传统名: methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxochromen-3-yl]oxy}benzoate

登记号

• PubChem SID: 164257498
• PubChem CID: 1760480

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2550724
• LogD (pH = 7.4): 3.2550724
• Log P: 3.2550724
• 摩尔折射率: 107.4253 cm^3
• 极化性: 41.01515 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 9
• 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