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

• ChemBase编号: 227939
• 分子式: C28H19NO6
• 平均质量: 465.45356
• 单一同位素质量: 465.12123733
• SMILES: c12c(c3C(c4c5ncccc5ccc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc2c1nccc2
• InChI: InChI=1S/C28H19NO6/c1-33-17-9-7-15(8-10-17)20-14-34-28-24-19(18-6-2-4-16-5-3-11-29-26(16)18)12-23(31)35-22(24)13-21(30)25(28)27(20)32/h2-11,13-14,19,30H,12H2,1H3
• InChIKey: NCASJEMCMWNUFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283849
• PubChem CID: 71755060

理论计算性质

• Acid pKa: 8.0563545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9964213
• LogD (pH = 7.4): 4.9316792
• Log P: 5.017733
• 摩尔折射率: 127.1465 cm^3
• 极化性: 50.1295 Å^3
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 3
• 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