N-benzyl-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 213777
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCc1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-12-8-16(22)19-13(2)15(20(24)25-17(19)9-12)10-18(23)21-11-14-6-4-3-5-7-14/h3-9,22H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NDRDMTTVJFNYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164269687
• PubChem CID: 5741690

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9507282
• LogD (pH = 7.4): 2.7654817
• Log P: 2.9536943
• Molar Refractivity: 94.8077 cm^3
• Polarizability: 36.234364 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds