5-hydroxy-3-(4-methoxyphenyl)-10-[1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227982
• 分子式: C32H27NO7
• 平均质量: 537.55928
• 单一同位素质量: 537.17875221
• SMILES: c1(c(=O)n(c2c(c1)cccc2)CC(C)C)C1c2c3c(c(=O)c(co3)c3ccc(cc3)OC)c(cc2OC(=O)C1)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccccc2n(c1=O)CC(C)C
• InChI: InChI=1S/C32H27NO7/c1-17(2)15-33-24-7-5-4-6-19(24)12-22(32(33)37)21-13-27(35)40-26-14-25(34)29-30(36)23(16-39-31(29)28(21)26)18-8-10-20(38-3)11-9-18/h4-12,14,16-17,21,34H,13,15H2,1-3H3
• InChIKey: WTQALJJLUVNQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-methoxyphenyl)-10-[1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-3-(4-methoxyphenyl)-10-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283892
• PubChem CID: 71755101

理论计算性质

• Acid pKa: 8.056216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.473276
• LogD (pH = 7.4): 5.388665
• Log P: 5.4744735
• 摩尔折射率: 148.6224 cm^3
• 极化性: 56.719013 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds