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

• ChemBase ID: 196474
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c12c(c(ccc1c(cc(=O)o2)CC)O)CN(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C14H17NO3/c1-4-9-7-13(17)18-14-10(9)5-6-12(16)11(14)8-15(2)3/h5-7,16H,4,8H2,1-3H3
• InChIKey: MJEVBCZXAOTUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252384
• PubChem CID: 5417104

CALCULATED PROPERTIES

• Acid pKa: 6.6077785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18954653
• LogD (pH = 7.4): 0.84362626
• Log P: 0.849198
• Molar Refractivity: 70.9552 cm^3
• Polarizability: 27.029293 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