2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3-methylbutyl)acetamide

• ChemBase ID: 197762
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C17H21NO4/c1-11(2)6-7-18-16(19)10-21-13-4-5-14-12(3)8-17(20)22-15(14)9-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19)
• InChIKey: QNESWPAJQLRPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164253672
• PubChem CID: 1751836

CALCULATED PROPERTIES

• Acid pKa: 14.890236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4307177
• LogD (pH = 7.4): 2.4307177
• Log P: 2.430718
• Molar Refractivity: 83.5195 cm^3
• Polarizability: 32.321693 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds