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

• ChemBase ID: 191488
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(C(=O)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17NO5/c1-12-8-20(24)26-18-10-16(6-7-17(12)18)25-11-19(23)21-15-5-3-4-14(9-15)13(2)22/h3-10H,11H2,1-2H3,(H,21,23)
• InChIKey: VKJVJMSKMUSBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247398
• PubChem CID: 1082768

CALCULATED PROPERTIES

• Acid pKa: 12.461989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3950157
• LogD (pH = 7.4): 2.395012
• Log P: 2.3950157
• Molar Refractivity: 97.0585 cm^3
• Polarizability: 36.43773 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds