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

• ChemBase编号: 227919
• 分子式: C25H22N2O6
• 平均质量: 446.45198
• 单一同位素质量: 446.14778643
• SMILES: c12c(c3C(c4n(ncc4)C(C)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccnn1C(C)C
• InChI: InChI=1S/C25H22N2O6/c1-13(2)27-18(8-9-26-27)16-10-21(29)33-20-11-19(28)23-24(30)17(12-32-25(23)22(16)20)14-4-6-15(31-3)7-5-14/h4-9,11-13,16,28H,10H2,1-3H3
• InChIKey: MBKIFUBFTJSHFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283829
• PubChem CID: 71755038

理论计算性质

• Acid pKa: 8.055234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9020736
• LogD (pH = 7.4): 3.8173838
• Log P: 3.903369
• 摩尔折射率: 131.2505 cm^3
• 极化性: 45.803864 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 4
• 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