N-(butan-2-yl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 196024
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(CC)C)cc2)c1ccccc1
• Canonical SMILES: CCC(NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H21NO4/c1-3-14(2)22-20(23)13-25-16-9-10-17-18(15-7-5-4-6-8-15)12-21(24)26-19(17)11-16/h4-12,14H,3,13H2,1-2H3,(H,22,23)
• InChIKey: MOMNEJHZRCXDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-(sec-butyl)acetamide

Database IDs

• PubChem SID: 164251934
• PubChem CID: 3749653

CALCULATED PROPERTIES

• Acid pKa: 14.522346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.249509
• LogD (pH = 7.4): 3.249509
• Log P: 3.249509
• Molar Refractivity: 108.0594 cm^3
• Polarizability: 38.214283 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds