4-[(dibutylamino)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 204649
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(CCCC)CCCC
• Canonical SMILES: CCCCN(Cc1cc(=O)oc2c1cc(O)c(c2)C)CCCC
• InChI: InChI=1S/C19H27NO3/c1-4-6-8-20(9-7-5-2)13-15-11-19(22)23-18-10-14(3)17(21)12-16(15)18/h10-12,21H,4-9,13H2,1-3H3
• InChIKey: WMFSZDFOGKVCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dibutylamino)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-[(dibutylamino)methyl]-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164260559
• PubChem CID: 1769268

CALCULATED PROPERTIES

• Acid pKa: 9.875084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0923856
• LogD (pH = 7.4): 2.597476
• Log P: 3.8776383
• Molar Refractivity: 94.1014 cm^3
• Polarizability: 36.166874 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds