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

• ChemBase ID: 196051
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)oc(=O)cc2C)CCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-15-12-22(25)27-20-13-18(10-11-19(15)20)26-14-21(24)23-16(2)8-9-17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14H2,1-2H3,(H,23,24)
• InChIKey: ZADITRSPWMAPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251961
• PubChem CID: 5235305

CALCULATED PROPERTIES

• Acid pKa: 14.859871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6940777
• LogD (pH = 7.4): 3.6940777
• Log P: 3.6940777
• Molar Refractivity: 103.4847 cm^3
• Polarizability: 40.064598 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds