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

• ChemBase ID: 196924
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(NCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H17NO4/c1-13-9-19(22)24-17-10-15(7-8-16(13)17)23-12-18(21)20-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: SFGGBDKNFGREPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252834
• PubChem CID: 3145423

CALCULATED PROPERTIES

• Acid pKa: 13.904802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.544273
• LogD (pH = 7.4): 2.5442727
• Log P: 2.544273
• Molar Refractivity: 89.7099 cm^3
• Polarizability: 34.539886 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