4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase ID: 206745
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-14-11-23(12-15(2)26-14)13-17-8-22(25)27-21-10-18(20(24)9-19(17)21)16-6-4-3-5-7-16/h3-10,14-15,24H,11-13H2,1-2H3
• InChIKey: ZNHYWLFQNNGBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164262655
• PubChem CID: 3544522

CALCULATED PROPERTIES

• Acid pKa: 9.074352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.584614
• LogD (pH = 7.4): 3.424873
• Log P: 3.4690392
• Molar Refractivity: 104.3613 cm^3
• Polarizability: 41.63966 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds