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

• ChemBase编号: 226511
• 分子式: C20H15ClO6
• 平均质量: 386.7825
• 单一同位素质量: 386.05571588
• SMILES: c12c(OC(C2c2cc(c(cc2)O)Cl)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)Cl)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H15ClO6/c1-2-25-20(24)18-15(10-7-8-13(22)12(21)9-10)16-17(27-18)11-5-3-4-6-14(11)26-19(16)23/h3-9,15,18,22H,2H2,1H3
• InChIKey: KIKZSKMYILLQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282421
• PubChem CID: 71753676

理论计算性质

• Acid pKa: 7.930754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0549588
• LogD (pH = 7.4): 2.9452977
• Log P: 3.0565555
• 摩尔折射率: 97.5175 cm^3
• 极化性: 37.782413 Å^3
• 极化表面积: 82.06 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