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

• ChemBase ID: 198262
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(C)C)C
• Canonical SMILES: CC(CNC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C16H19NO4/c1-10(2)8-17-15(18)9-20-12-4-5-13-11(3)6-16(19)21-14(13)7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18)
• InChIKey: XAYGGIRLMPOQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254172
• PubChem CID: 907688

CALCULATED PROPERTIES

• Acid pKa: 14.812191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.064103
• LogD (pH = 7.4): 2.064103
• Log P: 2.064103
• Molar Refractivity: 78.8415 cm^3
• Polarizability: 30.484282 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds