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

• ChemBase ID: 204353
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc(=O)oc2c1cc(O)c(c2)C)CC(C)C)C
• InChI: InChI=1S/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-15-7-19(22)23-18-6-14(5)17(21)8-16(15)18/h6-8,12-13,21H,9-11H2,1-5H3
• InChIKey: VQYVWSKUKYNANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260263
• PubChem CID: 1768500

CALCULATED PROPERTIES

• Acid pKa: 9.283976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7953616
• LogD (pH = 7.4): 1.9753956
• Log P: 3.5479572
• Molar Refractivity: 93.8426 cm^3
• Polarizability: 36.166874 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