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

• ChemBase ID: 204043
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(CCCC)C
• Canonical SMILES: CCCCN(Cc1cc(=O)oc2c1cc(O)c(c2)C)C
• InChI: InChI=1S/C16H21NO3/c1-4-5-6-17(3)10-12-8-16(19)20-15-7-11(2)14(18)9-13(12)15/h7-9,18H,4-6,10H2,1-3H3
• InChIKey: XEVXPHHIPLGIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259953
• PubChem CID: 1767609

CALCULATED PROPERTIES

• Acid pKa: 9.745883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.110511184
• LogD (pH = 7.4): 1.8452582
• Log P: 2.8285608
• Molar Refractivity: 80.2278 cm^3
• Polarizability: 30.639183 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds