N-benzyl-N'-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)ethanediamide

• ChemBase ID: 224282
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: c12c(NC(=O)C(=O)NCc3ccccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(NC(=O)C(=O)NCc1ccccc1)c(cc2)O
• InChI: InChI=1S/C19H16N2O5/c1-11-9-15(23)26-17-13(11)7-8-14(22)16(17)21-19(25)18(24)20-10-12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KWZQELBBYBSAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N'-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)ethanediamide
• IUPAC Traditional name: N-benzyl-N'-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethanediamide

Database IDs

• PubChem SID: 164280192
• PubChem CID: 51052261

CALCULATED PROPERTIES

• Acid pKa: 7.105036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7571256
• LogD (pH = 7.4): 2.3004785
• Log P: 2.7677
• Molar Refractivity: 95.8009 cm^3
• Polarizability: 35.701042 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds