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

• ChemBase ID: 183832
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c12c(c(ccc1c(cc(=O)o2)C)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)cc2C)CC
• InChI: InChI=1S/C15H19NO3/c1-4-16(5-2)9-12-13(17)7-6-11-10(3)8-14(18)19-15(11)12/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: LEZMQFRAVFKJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(diethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164239742
• PubChem CID: 5287343

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.621813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0180348
• LogD (pH = 7.4): 1.0276351
• Log P: 1.0636657
• Molar Refractivity: 75.8514 cm^3
• Polarizability: 28.870575 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds