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

• ChemBase编号: 227523
• 分子式: C28H19NO7
• 平均质量: 481.45296
• 单一同位素质量: 481.11615195
• SMILES: c12c(c3C(c4c(=O)[nH]c5c(c4)cccc5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C28H19NO7/c1-34-16-8-6-14(7-9-16)19-13-35-27-24-17(18-10-15-4-2-3-5-20(15)29-28(18)33)11-23(31)36-22(24)12-21(30)25(27)26(19)32/h2-10,12-13,17,30H,11H2,1H3,(H,29,33)
• InChIKey: NSMDEPLXDLOJRR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283433
• PubChem CID: 71754653

理论计算性质

• Acid pKa: 8.056215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.364909
• LogD (pH = 7.4): 4.280296
• Log P: 4.366104
• 摩尔折射率: 131.7623 cm^3
• 极化性: 49.368732 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 3
• 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