ethyl 3-(2H-chromen-3-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226784
• 分子式: C23H18O6
• 平均质量: 390.38542
• 单一同位素质量: 390.1103383
• SMILES: c12c(OC(C1C1=Cc3c(OC1)cccc3)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1C1=Cc3c(OC1)cccc3)c(=O)oc1c2cccc1
• InChI: InChI=1S/C23H18O6/c1-2-26-23(25)21-18(14-11-13-7-3-5-9-16(13)27-12-14)19-20(29-21)15-8-4-6-10-17(15)28-22(19)24/h3-11,18,21H,2,12H2,1H3
• InChIKey: NNAHMLLQXGJSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2H-chromen-3-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(2H-chromen-3-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282694
• PubChem CID: 71753936

理论计算性质

• Acid pKa: -10.148909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41228673
• LogD (pH = 7.4): 0.4122853
• Log P: 2.6894877
• 摩尔折射率: 105.309 cm^3
• 极化性: 40.53958 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 4
• 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