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

• ChemBase ID: 196079
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCc1ccc(cc1)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H19NO4/c1-13-3-5-15(6-4-13)11-21-19(22)12-24-16-7-8-17-14(2)9-20(23)25-18(17)10-16/h3-10H,11-12H2,1-2H3,(H,21,22)
• InChIKey: RRWSLHRIOPPDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251989
• PubChem CID: 907262

CALCULATED PROPERTIES

• Acid pKa: 13.986666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0576942
• LogD (pH = 7.4): 3.0576942
• Log P: 3.0576942
• Molar Refractivity: 94.7511 cm^3
• Polarizability: 36.303204 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