ethyl 3-(1-methyl-1H-pyrazol-4-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226615
• 分子式: C18H16N2O5
• 平均质量: 340.33004
• 单一同位素质量: 340.10592162
• SMILES: c12c(OC(C1c1cn(nc1)C)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cnn(c1)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C18H16N2O5/c1-3-23-18(22)16-13(10-8-19-20(2)9-10)14-15(25-16)11-6-4-5-7-12(11)24-17(14)21/h4-9,13,16H,3H2,1-2H3
• InChIKey: OZOYSSXBZCUWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1-methyl-1H-pyrazol-4-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(1-methylpyrazol-4-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282525
• PubChem CID: 71753774

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1838496
• LogD (pH = 7.4): 1.183935
• Log P: 1.1839361
• 摩尔折射率: 99.6352 cm^3
• 极化性: 33.846375 Å^3
• 极化表面积: 79.65 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