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

• ChemBase ID: 205139
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN(CCCC)C
• Canonical SMILES: CCCCN(Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)C
• InChI: InChI=1S/C21H23NO3/c1-3-4-10-22(2)14-16-11-21(24)25-20-13-17(19(23)12-18(16)20)15-8-6-5-7-9-15/h5-9,11-13,23H,3-4,10,14H2,1-2H3
• InChIKey: YBLKXYBOJQQOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261049
• PubChem CID: 1772052

CALCULATED PROPERTIES

• Acid pKa: 9.234242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2809542
• LogD (pH = 7.4): 3.0142658
• Log P: 3.768174
• Molar Refractivity: 100.3228 cm^3
• Polarizability: 39.865673 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds