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

• ChemBase ID: 196942
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1ccc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H23NO4/c1-3-4-5-16-6-8-17(9-7-16)23-21(24)14-26-18-10-11-19-15(2)12-22(25)27-20(19)13-18/h6-13H,3-5,14H2,1-2H3,(H,23,24)
• InChIKey: ONYYPQNMHXDQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252852
• PubChem CID: 1749966

CALCULATED PROPERTIES

• Acid pKa: 12.658068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6844954
• LogD (pH = 7.4): 4.684493
• Log P: 4.6844954
• Molar Refractivity: 105.4999 cm^3
• Polarizability: 39.97479 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds