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

• ChemBase编号: 227378
• 分子式: C29H26N2O6
• 平均质量: 498.52654
• 单一同位素质量: 498.17908656
• SMILES: c12c(c3C(c4c(N5CCCCC5)nccc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccnc1N1CCCCC1
• InChI: InChI=1S/C29H26N2O6/c1-35-18-9-7-17(8-10-18)21-16-36-28-25-20(14-24(33)37-23(25)15-22(32)26(28)27(21)34)19-6-5-11-30-29(19)31-12-3-2-4-13-31/h5-11,15-16,20,32H,2-4,12-14H2,1H3
• InChIKey: RRYMXPRROAMQOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283288
• PubChem CID: 71754508

理论计算性质

• Acid pKa: 8.062645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.461955
• LogD (pH = 7.4): 5.0822296
• Log P: 5.093783
• 摩尔折射率: 137.9524 cm^3
• 极化性: 52.25399 Å^3
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 4
• 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