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

• ChemBase ID: 187904
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C19H17NO4/c1-12-15-8-7-14(23-11-18(20)21)10-17(15)24-19(22)16(12)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H2,20,21)
• InChIKey: WULMDNDSTYDGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243814
• PubChem CID: 744830

CALCULATED PROPERTIES

• Acid pKa: 14.94272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5700467
• LogD (pH = 7.4): 2.570047
• Log P: 2.5700467
• Molar Refractivity: 89.2537 cm^3
• Polarizability: 34.541023 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds