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

• ChemBase ID: 225425
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCn1cccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C20H22N2O5/c1-13-15(12-18(23)21-6-9-22-7-4-5-8-22)20(24)27-17-11-14(25-2)10-16(26-3)19(13)17/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,23)
• InChIKey: ADRFOFCZOGBGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281335
• PubChem CID: 56763626

CALCULATED PROPERTIES

• Acid pKa: 14.598862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8093035
• LogD (pH = 7.4): 1.8093035
• Log P: 1.8093035
• Molar Refractivity: 99.8439 cm^3
• Polarizability: 38.47675 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds