7-hydroxy-3,4-dimethyl-8-[(2-phenylmorpholin-4-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 227962
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(CN3CC(OCC3)c3ccccc3)c(ccc2c(c(c(=O)o1)C)C)O
• Canonical SMILES: Oc1ccc2c(c1CN1CCOC(C1)c1ccccc1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H23NO4/c1-14-15(2)22(25)27-21-17(14)8-9-19(24)18(21)12-23-10-11-26-20(13-23)16-6-4-3-5-7-16/h3-9,20,24H,10-13H2,1-2H3
• InChIKey: MMCKWDBPDYZIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-8-[(2-phenylmorpholin-4-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethyl-8-[(2-phenylmorpholin-4-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164283872
• PubChem CID: 71755082

CALCULATED PROPERTIES

• Acid pKa: 6.534826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8786235
• LogD (pH = 7.4): 2.7690828
• Log P: 2.7721584
• Molar Refractivity: 104.0686 cm^3
• Polarizability: 40.26611 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