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

• ChemBase ID: 224757
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: c12c(NC(=O)C(=O)NCc3ccc(cc3)OC)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C(=O)Nc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C20H18N2O6/c1-11-9-16(24)28-18-14(11)7-8-15(23)17(18)22-20(26)19(25)21-10-12-3-5-13(27-2)6-4-12/h3-9,23H,10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: GQVIURMUXUXTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280667
• PubChem CID: 52905287

CALCULATED PROPERTIES

• Acid pKa: 7.105033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5994542
• LogD (pH = 7.4): 2.1428034
• Log P: 2.6100287
• Molar Refractivity: 102.2641 cm^3
• Polarizability: 38.241516 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds