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

• ChemBase编号: 226847
• 分子式: C26H21NO6
• 平均质量: 443.44804
• 单一同位素质量: 443.1368874
• SMILES: c12c(OC(C2c2c(OCc3ncccc3)cccc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccccc1OCc1ccccn1)c(=O)oc1c2cccc1
• InChI: InChI=1S/C26H21NO6/c1-2-30-26(29)24-21(22-23(33-24)18-11-4-6-13-20(18)32-25(22)28)17-10-3-5-12-19(17)31-15-16-9-7-8-14-27-16/h3-14,21,24H,2,15H2,1H3
• InChIKey: GEMZPIBLYMNZRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282757
• PubChem CID: 71753996

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.178803
• LogD (pH = 7.4): 3.1865773
• Log P: 3.1866775
• 摩尔折射率: 119.1285 cm^3
• 极化性: 46.4383 Å^3
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 7
• 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