8-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 208255
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(cc2)O)CN(CCOC)CCOC)oc(=O)c1
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)CCOC
• InChI: InChI=1S/C25H25NO7/c1-30-11-9-26(10-12-31-2)15-20-21(27)8-7-17-18(14-23(28)33-24(17)20)19-13-16-5-3-4-6-22(16)32-25(19)29/h3-8,13-14,27H,9-12,15H2,1-2H3
• InChIKey: XAPTVWYSJLMCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 8-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164264165
• PubChem CID: 5577868

理论计算性质

• Acid pKa: 6.4295683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33073127
• LogD (pH = 7.4): 1.213641
• Log P: 1.1770312
• 摩尔折射率: 123.3427 cm^3
• 极化性: 47.082855 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 9
• 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