ethyl 3-[6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 227001
• 分子式: C28H27NO6
• 平均质量: 473.51708
• 单一同位素质量: 473.18383759
• SMILES: c12c(OC(C1c1c(=O)n(c3c(c1)cc(cc3)C)CC(C)C)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc3cc(C)ccc3n(c1=O)CC(C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C28H27NO6/c1-5-33-28(32)25-22(23-24(35-25)18-8-6-7-9-21(18)34-27(23)31)19-13-17-12-16(4)10-11-20(17)29(26(19)30)14-15(2)3/h6-13,15,22,25H,5,14H2,1-4H3
• InChIKey: OGPSHPKFAPETON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-[6-methyl-1-(2-methylpropyl)-2-oxoquinolin-3-yl]-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282911
• PubChem CID: 71754143

理论计算性质

• Acid pKa: -15.770088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6002609
• LogD (pH = 7.4): 1.6066084
• Log P: -0.9250832
• 摩尔折射率: 131.1702 cm^3
• 极化性: 50.183018 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 6
• 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