N-benzyl-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide

• ChemBase ID: 218181
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H21NO4/c1-14-17-9-8-16(23)12-19(17)26-21(25)18(14)10-11-20(24)22(2)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13H2,1-2H3
• InChIKey: ZDIVRSXRMCXPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide
• IUPAC Traditional name: N-benzyl-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide

Database IDs

• PubChem SID: 164274091
• PubChem CID: 16408159

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1062374
• LogD (pH = 7.4): 2.9571493
• Log P: 3.1085176
• Molar Refractivity: 99.2642 cm^3
• Polarizability: 38.149624 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds