7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 207803
• 分子式: C25H23NO5
• 平均质量: 417.45382
• 单一同位素质量: 417.15762284
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN3CC(CCC3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CCCN(C1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H23NO5/c1-15-5-4-10-26(13-15)14-20-21(27)9-8-17-18(12-23(28)31-24(17)20)19-11-16-6-2-3-7-22(16)30-25(19)29/h2-3,6-9,11-12,15,27H,4-5,10,13-14H2,1H3
• InChIKey: RBLPNGHTIAUSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164263713
• PubChem CID: 6216531

理论计算性质

• Acid pKa: 6.440889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4487349
• LogD (pH = 7.4): 2.3634188
• Log P: 2.3888364
• 摩尔折射率: 117.8693 cm^3
• 极化性: 44.94785 Å^3
• 极化表面积: 76.07 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