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

• ChemBase编号: 186538
• 分子式: C20H17ClO6
• 平均质量: 388.79838
• 单一同位素质量: 388.07136594
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCc1cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C
• InChI: InChI=1S/C20H17ClO6/c1-10-11(6-18(26-10)20(23)24-2)9-25-17-8-16-14(7-15(17)21)12-4-3-5-13(12)19(22)27-16/h6-8H,3-5,9H2,1-2H3
• InChIKey: IKHDVHJGITZJBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242448
• PubChem CID: 983941

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8932788
• LogD (pH = 7.4): 3.8932788
• Log P: 3.8932788
• 摩尔折射率: 98.433 cm^3
• 极化性: 37.64265 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