methyl 5-[({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 188041
• 分子式: C19H15ClO6
• 平均质量: 374.7718
• 单一同位素质量: 374.05571588
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C19H15ClO6/c1-23-19(22)15-6-5-10(25-15)9-24-17-8-16-13(7-14(17)20)11-3-2-4-12(11)18(21)26-16/h5-8H,2-4,9H2,1H3
• InChIKey: DDZOTINEWSUWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164243951
• PubChem CID: 3732689

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6137187
• LogD (pH = 7.4): 3.6137187
• Log P: 3.6137187
• 摩尔折射率: 93.1608 cm^3
• 极化性: 35.888096 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: Derivatives & analogs of Natural Compounds