2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide

• ChemBase ID: 225783
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCn1cccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCn1cccc1
• InChI: InChI=1S/C21H24N2O5/c1-14-15-7-8-17(26-2)20(27-3)19(15)28-21(25)16(14)13-18(24)22-9-6-12-23-10-4-5-11-23/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3,(H,22,24)
• InChIKey: XFJIXNZARNMTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-pyrrol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(pyrrol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164281693
• PubChem CID: 71753555

CALCULATED PROPERTIES

• Acid pKa: 14.703175
• 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: 40.3148 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