N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylpropanamide

• ChemBase ID: 188846
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)C(C)C)c(c2)C
• Canonical SMILES: CC(C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C15H17NO3/c1-8(2)15(18)16-12-7-11-9(3)6-14(17)19-13(11)5-10(12)4/h5-8H,1-4H3,(H,16,18)
• InChIKey: ZDSSFCFAAZVYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methylpropanamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-methylpropanamide

Database IDs

• PubChem SID: 164244756
• PubChem CID: 904663

CALCULATED PROPERTIES

• Acid pKa: 14.367334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.077408
• LogD (pH = 7.4): 3.077408
• Log P: 3.077408
• Molar Refractivity: 74.9362 cm^3
• Polarizability: 27.866634 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds