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

• ChemBase编号: 209118
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(CN(CC(C)C)CC(C)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN(CC(C)C)CC(C)C)O
• InChI: InChI=1S/C28H31NO6/c1-16(2)13-29(14-17(3)4)15-22-23(30)10-9-19-20(12-25(31)34-27(19)22)21-11-18-7-6-8-24(33-5)26(18)35-28(21)32/h6-12,16-17,30H,13-15H2,1-5H3
• InChIKey: GCTYOVSTNFRXKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265028
• PubChem CID: 5578319

理论计算性质

• Acid pKa: 5.9929104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9045331
• LogD (pH = 7.4): 3.491983
• Log P: 3.5040133
• 摩尔折射率: 135.2073 cm^3
• 极化性: 51.87975 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 8
• 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