2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 188601
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c12c(c(OCC(=O)N)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: NC(=O)COc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C14H13NO5/c1-7-5-12(18)20-14-9(7)3-4-10(13(14)8(2)16)19-6-11(15)17/h3-5H,6H2,1-2H3,(H2,15,17)
• InChIKey: RTNFLLNVDSUFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: 2-[(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164244511
• PubChem CID: 904577

CALCULATED PROPERTIES

• Acid pKa: 14.612078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15377116
• LogD (pH = 7.4): 0.15377116
• Log P: 0.15377116
• Molar Refractivity: 70.6034 cm^3
• Polarizability: 26.913675 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds