4-[(dipropylamino)methyl]-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase ID: 206733
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN(CCC)CCC
• Canonical SMILES: CCCN(Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)CCC
• InChI: InChI=1S/C22H25NO3/c1-3-10-23(11-4-2)15-17-12-22(25)26-21-14-18(20(24)13-19(17)21)16-8-6-5-7-9-16/h5-9,12-14,24H,3-4,10-11,15H2,1-2H3
• InChIKey: SUNDTGDEIDSLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262643
• PubChem CID: 1777031

CALCULATED PROPERTIES

• Acid pKa: 8.65593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3970605
• LogD (pH = 7.4): 2.9626997
• Log P: 3.9863997
• Molar Refractivity: 104.9944 cm^3
• Polarizability: 41.711967 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds