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

• ChemBase ID: 211994
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCN(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCN(C)C
• InChI: InChI=1S/C23H26N2O5/c1-25(2)12-4-11-24-22(26)15-29-18-9-10-19-20(14-23(27)30-21(19)13-18)16-5-7-17(28-3)8-6-16/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,24,26)
• InChIKey: YIEUMINRWQZPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267904
• PubChem CID: 4839568

CALCULATED PROPERTIES

• Acid pKa: 14.719657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4493154
• LogD (pH = 7.4): -0.018116353
• Log P: 1.8745366
• Molar Refractivity: 123.7157 cm^3
• Polarizability: 44.104534 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