2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 213877
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H19NO6/c1-11-14-7-8-16(22)18(24)19(14)27-20(25)15(11)9-17(23)21-10-12-3-5-13(26-2)6-4-12/h3-8,22,24H,9-10H2,1-2H3,(H,21,23)
• InChIKey: LOFKHHBJVPPMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164269787
• PubChem CID: 6221846

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6276
• LogD (pH = 7.4): 2.5277479
• Log P: 2.6290362
• Molar Refractivity: 98.2106 cm^3
• Polarizability: 37.62958 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds