2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide

• ChemBase ID: 225796
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCn1cccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCn1cccc1
• InChI: InChI=1S/C21H24N2O5/c1-14-16(13-19(24)22-7-6-10-23-8-4-5-9-23)21(25)28-18-12-15(26-2)11-17(27-3)20(14)18/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,22,24)
• InChIKey: ZKASIILRDNTQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(pyrrol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164281706
• PubChem CID: 71753567

CALCULATED PROPERTIES

• Acid pKa: 14.6516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8692633
• LogD (pH = 7.4): 1.8692633
• Log P: 1.8692633
• Molar Refractivity: 104.7093 cm^3
• Polarizability: 40.313114 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds