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

• ChemBase编号: 227752
• 分子式: C25H22N2O6
• 平均质量: 446.45198
• 单一同位素质量: 446.14778643
• SMILES: c12c(c3C(c4cn(nc4)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)c1cnn(c1)C(C)C
• InChI: InChI=1S/C25H22N2O6/c1-13(2)27-11-15(10-26-27)17-8-21(29)33-20-9-19(28)23-24(30)18(12-32-25(23)22(17)20)14-4-6-16(31-3)7-5-14/h4-7,9-13,17,28H,8H2,1-3H3
• InChIKey: DPYAYPBFEDFWGW-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-4-yl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-10-(1-isopropylpyrazol-4-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283662
• PubChem CID: 71754872

理论计算性质

• Acid pKa: 8.056274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0600476
• LogD (pH = 7.4): 3.9755228
• Log P: 4.0613217
• 摩尔折射率: 131.296 cm^3
• 极化性: 45.80347 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