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

• ChemBase ID: 225382
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1cccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C20H22N2O5/c1-13-14-6-7-16(25-2)19(26-3)18(14)27-20(24)15(13)12-17(23)21-8-11-22-9-4-5-10-22/h4-7,9-10H,8,11-12H2,1-3H3,(H,21,23)
• InChIKey: ROPMICVBDWKUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281292
• PubChem CID: 56763587

CALCULATED PROPERTIES

• Acid pKa: 14.64696
• 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: 38.47843 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