4-{[benzyl(methyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 207636
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(O)c(c2)C)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-13-8-18-16(10-17(13)21)15(9-19(22)23-18)12-20(2)11-14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3
• InChIKey: PHKVHRNLUBIQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263546
• PubChem CID: 1780427

CALCULATED PROPERTIES

• Acid pKa: 9.717966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.120371
• LogD (pH = 7.4): 2.8594375
• Log P: 3.3380184
• Molar Refractivity: 90.9668 cm^3
• Polarizability: 34.71161 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds