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

• ChemBase ID: 225529
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCn1cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C19H20N2O4/c1-13-15-6-5-14(24-2)11-17(15)25-19(23)16(13)12-18(22)20-7-10-21-8-3-4-9-21/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,20,22)
• InChIKey: DWZWBODELYSJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281439
• PubChem CID: 56763719

CALCULATED PROPERTIES

• Acid pKa: 14.697327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9669749
• LogD (pH = 7.4): 1.9669749
• Log P: 1.9669749
• Molar Refractivity: 93.3807 cm^3
• Polarizability: 35.941742 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds