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

• ChemBase编号: 209628
• 分子式: C26H27NO8
• 平均质量: 481.49448
• 单一同位素质量: 481.17366683
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(CCOC)CCOC)oc(=O)c1
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cccc(c2oc1=O)OC)CCOC
• InChI: InChI=1S/C26H27NO8/c1-31-11-9-27(10-12-32-2)15-20-21(28)8-7-17-18(14-23(29)34-25(17)20)19-13-16-5-4-6-22(33-3)24(16)35-26(19)30/h4-8,13-14,28H,9-12,15H2,1-3H3
• InChIKey: IABIHUHBOFOQPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265538
• PubChem CID: 5578624

理论计算性质

• Acid pKa: 6.4295316
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.17308064
• LogD (pH = 7.4): 1.0559617
• Log P: 1.0193563
• 摩尔折射率: 129.8059 cm^3
• 极化性: 49.619892 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 10
• 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