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

• ChemBase ID: 212299
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C21H21NO5/c1-13-17-9-8-16(26-3)10-19(17)27-21(24)18(13)11-20(23)22-12-14-4-6-15(25-2)7-5-14/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: MJUIANQQCFLHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268209
• PubChem CID: 4964594

CALCULATED PROPERTIES

• Acid pKa: 14.54555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4284956
• LogD (pH = 7.4): 2.4284956
• Log P: 2.4284956
• Molar Refractivity: 100.712 cm^3
• Polarizability: 38.905228 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds