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

• ChemBase ID: 219831
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO6/c1-13-15-8-7-14(23)11-19(15)28-21(25)16(13)12-20(24)22-9-10-27-18-6-4-3-5-17(18)26-2/h3-8,11,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: OYRIFRXBGIWUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275741
• PubChem CID: 17571716

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1998498
• LogD (pH = 7.4): 2.0481026
• Log P: 2.202178
• Molar Refractivity: 102.1693 cm^3
• Polarizability: 39.53652 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds