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

• ChemBase编号: 208612
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(CCC)CCC)oc(=O)c1
• Canonical SMILES: CCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cccc(c2oc1=O)OC)CCC
• InChI: InChI=1S/C26H27NO6/c1-4-11-27(12-5-2)15-20-21(28)10-9-17-18(14-23(29)32-25(17)20)19-13-16-7-6-8-22(31-3)24(16)33-26(19)30/h6-10,13-14,28H,4-5,11-12,15H2,1-3H3
• InChIKey: DVNBAWKEGPBOJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264522
• PubChem CID: 5578166

理论计算性质

• Acid pKa: 5.978173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1874917
• LogD (pH = 7.4): 2.7644548
• Log P: 2.77517
• 摩尔折射率: 126.2641 cm^3
• 极化性: 48.199593 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