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

• ChemBase ID: 212342
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H19NO5/c1-12-16-8-5-14(22)9-18(16)26-20(24)17(12)10-19(23)21-11-13-3-6-15(25-2)7-4-13/h3-9,22H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YEAMNRZELPBGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268252
• PubChem CID: 6235760

CALCULATED PROPERTIES

• Acid pKa: 7.7668056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2802732
• LogD (pH = 7.4): 2.1285262
• Log P: 2.2826016
• Molar Refractivity: 96.2297 cm^3
• Polarizability: 36.99654 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds