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

• ChemBase ID: 208255
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264165
• PubChem CID: 5577868

CALCULATED PROPERTIES

• Acid pKa: 6.4295683
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33073127
• LogD (pH = 7.4): 1.213641
• Log P: 1.1770312
• Molar Refractivity: 123.3427 cm^3
• Polarizability: 47.082855 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds