8-[(diethylamino)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 189662
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1ccccc1
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccccc1)CC
• InChI: InChI=1S/C20H21NO3/c1-3-21(4-2)12-16-18(22)11-10-15-19(23)17(13-24-20(15)16)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3
• InChIKey: RNASOVWSZYOPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(diethylamino)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 8-[(diethylamino)methyl]-7-hydroxy-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164245572
• PubChem CID: 5361802

CALCULATED PROPERTIES

• Acid pKa: 5.3140144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.157246
• LogD (pH = 7.4): 2.3229644
• Log P: 2.3455067
• Molar Refractivity: 95.761 cm^3
• Polarizability: 36.607563 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds