N-(furan-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 211154
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCc1occc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C19H19NO5/c1-12-15-6-5-13(23-2)10-17(15)25-19(22)16(12)7-8-18(21)20-11-14-4-3-9-24-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: FMEQBSXDOPIBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164267064
• PubChem CID: 4837707

CALCULATED PROPERTIES

• Acid pKa: 13.279218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.090982
• LogD (pH = 7.4): 2.0909817
• Log P: 2.0909822
• Molar Refractivity: 91.2407 cm^3
• Polarizability: 35.114708 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds