5,7-dihydroxy-6,8-bis(morpholin-4-ylmethyl)-2-phenyl-4H-chromen-4-one

• ChemBase ID: 191225
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: c12c(c(c(c(c1O)CN1CCOCC1)O)CN1CCOCC1)oc(cc2=O)c1ccccc1
• Canonical SMILES: Oc1c(CN2CCOCC2)c(O)c2c(c1CN1CCOCC1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H28N2O6/c28-20-14-21(17-4-2-1-3-5-17)33-25-19(16-27-8-12-32-13-9-27)23(29)18(24(30)22(20)25)15-26-6-10-31-11-7-26/h1-5,14,29-30H,6-13,15-16H2
• InChIKey: OYOUYDBIXNWYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-6,8-bis(morpholin-4-ylmethyl)-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-6,8-bis(morpholin-4-ylmethyl)-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164247135
• PubChem CID: 1325417

CALCULATED PROPERTIES

• Acid pKa: 4.268866
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.9837903
• LogD (pH = 7.4): 0.6997408
• Log P: 1.1321741
• Molar Refractivity: 126.1674 cm^3
• Polarizability: 47.879192 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds