ethyl 4-oxo-3-{6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226612
• 分子式: C24H17NO8
• 平均质量: 447.39368
• 单一同位素质量: 447.09541651
• SMILES: c12c(OC(C1c1c(=O)[nH]c3c(c1)cc1c(c3)OCO1)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc3cc4OCOc4cc3[nH]c1=O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C24H17NO8/c1-2-29-24(28)21-18(19-20(33-21)12-5-3-4-6-15(12)32-23(19)27)13-7-11-8-16-17(31-10-30-16)9-14(11)25-22(13)26/h3-9,18,21H,2,10H2,1H3,(H,25,26)
• InChIKey: VVEAUEIOLRLSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-{6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 4-oxo-3-{6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282522
• PubChem CID: 71753772

理论计算性质

• Acid pKa: -15.767597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39209408
• LogD (pH = 7.4): -0.39187035
• Log P: -2.558829
• 摩尔折射率: 115.0358 cm^3
• 极化性: 43.607876 Å^3
• 极化表面积: 109.39 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