methyl 4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]benzoate

• ChemBase编号: 187475
• 分子式: C22H20O5
• 平均质量: 364.3912
• 单一同位素质量: 364.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)CCC3
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O5/c1-13-19(26-12-14-6-8-15(9-7-14)21(23)25-2)11-10-17-16-4-3-5-18(16)22(24)27-20(13)17/h6-11H,3-5,12H2,1-2H3
• InChIKey: LVEGUKGJXACEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]benzoate
• IUPAC传统名: methyl 4-[({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]benzoate

登记号

• PubChem SID: 164243385
• PubChem CID: 2789365

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5428476
• LogD (pH = 7.4): 4.5428476
• Log P: 4.5428476
• 摩尔折射率: 101.1288 cm^3
• 极化性: 38.787292 Å^3
• 极化表面积: 61.83 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: Derivatives & analogs of Natural Compounds