2-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)prop-2-enamide

• ChemBase ID: 184297
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c12oc(=O)cc(c1ccc(NC(=O)C(=C)C)c2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NC(=O)C(=C)C
• InChI: InChI=1S/C14H13NO3/c1-8(2)14(17)15-10-4-5-11-9(3)6-13(16)18-12(11)7-10/h4-7H,1H2,2-3H3,(H,15,17)
• InChIKey: JTIYAWXGQDYYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)prop-2-enamide
• IUPAC Traditional name: 2-methyl-N-(4-methyl-2-oxochromen-7-yl)prop-2-enamide

Database IDs

• PubChem SID: 164240207
• PubChem CID: 928641

CALCULATED PROPERTIES

• Acid pKa: 14.040948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.472308
• LogD (pH = 7.4): 2.472308
• Log P: 2.4723082
• Molar Refractivity: 69.6984 cm^3
• Polarizability: 25.860065 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds