8-[(dimethylamino)methyl]-7-hydroxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 184418
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c12c(c(ccc1c(cc(=O)o2)c1ccccc1)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C18H17NO3/c1-19(2)11-15-16(20)9-8-13-14(10-17(21)22-18(13)15)12-6-4-3-5-7-12/h3-10,20H,11H2,1-2H3
• InChIKey: KNEPVOKMHZTBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164240328
• PubChem CID: 5395997

CALCULATED PROPERTIES

• Acid pKa: 6.5368896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.552458
• LogD (pH = 7.4): 1.5322688
• Log P: 1.5292476
• Molar Refractivity: 95.6249 cm^3
• Polarizability: 32.935024 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds