2-methyl-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]propanamide

• ChemBase ID: 216195
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1(c(NC(=O)C(C)C)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1NC(=O)C(C)C)cccc2
• InChI: InChI=1S/C22H19NO4/c1-12(2)22(25)23-20-15-6-4-5-7-17(15)27-21(20)16-11-19(24)26-18-10-13(3)8-9-14(16)18/h4-12H,1-3H3,(H,23,25)
• InChIKey: CWZJUURDXGSDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]propanamide
• IUPAC Traditional name: 2-methyl-N-[2-(7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]propanamide

Database IDs

• PubChem SID: 164272105
• PubChem CID: 8015907

CALCULATED PROPERTIES

• Acid pKa: 11.461774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.290336
• LogD (pH = 7.4): 4.290301
• Log P: 4.2903366
• Molar Refractivity: 112.9255 cm^3
• Polarizability: 39.992725 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds