ethyl 4-oxo-3-[4-(propan-2-yloxy)phenyl]-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226743
• 分子式: C23H22O6
• 平均质量: 394.41718
• 单一同位素质量: 394.14163842
• SMILES: c12c(OC(C2c2ccc(OC(C)C)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)OC(C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C23H22O6/c1-4-26-23(25)21-18(14-9-11-15(12-10-14)27-13(2)3)19-20(29-21)16-7-5-6-8-17(16)28-22(19)24/h5-13,18,21H,4H2,1-3H3
• InChIKey: PDAJCOOBOKIHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-[4-(propan-2-yloxy)phenyl]-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(4-isopropoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282653
• PubChem CID: 71753896

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3717878
• LogD (pH = 7.4): 3.3717878
• Log P: 3.3717878
• 摩尔折射率: 106.3624 cm^3
• 极化性: 41.431362 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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