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

• ChemBase ID: 200735
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1ccccc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1occ(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H17NO3/c1-19(2)10-14-16(20)9-8-13-17(21)15(11-22-18(13)14)12-6-4-3-5-7-12/h3-9,11,20H,10H2,1-2H3
• InChIKey: GAOPHGBTHDAMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256645
• PubChem CID: 5342577

CALCULATED PROPERTIES

• Acid pKa: 5.3113246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4959135
• LogD (pH = 7.4): 1.5690027
• Log P: 1.641168
• Molar Refractivity: 86.2638 cm^3
• Polarizability: 32.919956 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds