5-methoxy-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: 227875
• 分子式: C24H20N2O6
• 平均质量: 432.4254
• 单一同位素质量: 432.13213637
• SMILES: c12c(c3C(c4n(ncc4)C)CC(=O)Oc3cc2OC)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc2OC(=O)CC(c2c2c1c(=O)c(co2)c1ccc(cc1)OC)c1ccnn1C
• InChI: InChI=1S/C24H20N2O6/c1-26-17(8-9-25-26)15-10-20(27)32-19-11-18(30-3)22-23(28)16(12-31-24(22)21(15)19)13-4-6-14(29-2)7-5-13/h4-9,11-12,15H,10H2,1-3H3
• InChIKey: YLYCKDFZQIHLPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283785
• PubChem CID: 71754993

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6257684
• LogD (pH = 7.4): 2.6258786
• Log P: 2.62588
• 摩尔折射率: 126.5654 cm^3
• 极化性: 44.038948 Å^3
• 极化表面积: 88.88 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