N-[3-(dimethylamino)propyl]-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 213422
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCCCN(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCN(C)C
• InChI: InChI=1S/C24H28N2O5/c1-16-21(30-15-22(27)25-12-5-13-26(2)3)11-10-19-20(14-23(28)31-24(16)19)17-6-8-18(29-4)9-7-17/h6-11,14H,5,12-13,15H2,1-4H3,(H,25,27)
• InChIKey: BBYFWIHZNSBIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164269332
• PubChem CID: 4967250

CALCULATED PROPERTIES

• Acid pKa: 14.815638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9358941
• LogD (pH = 7.4): 0.49530503
• Log P: 2.387958
• Molar Refractivity: 128.7569 cm^3
• Polarizability: 45.869884 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds