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

• ChemBase编号: 228209
• 分子式: C23H18N2O6
• 平均质量: 418.39882
• 单一同位素质量: 418.11648631
• SMILES: c12c(c3C(c4n(ncc4)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccnn1C
• InChI: InChI=1S/C23H18N2O6/c1-25-16(7-8-24-25)14-9-19(27)31-18-10-17(26)21-22(28)15(11-30-23(21)20(14)18)12-3-5-13(29-2)6-4-12/h3-8,10-11,14,26H,9H2,1-2H3
• InChIKey: MZACNMXOLUFJDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284119
• PubChem CID: 71755324

理论计算性质

• Acid pKa: 8.055235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1286767
• LogD (pH = 7.4): 3.0440006
• Log P: 3.129986
• 摩尔折射率: 122.0831 cm^3
• 极化性: 42.13498 Å^3
• 极化表面积: 99.88 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