2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 214728
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO5/c1-13-9-18(27-4)21-14(2)17(22(25)28-19(21)10-13)11-20(24)23-12-15-5-7-16(26-3)8-6-15/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: HTRKUAPVSXVEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164270638
• PubChem CID: 4968130

CALCULATED PROPERTIES

• Acid pKa: 14.590202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.941917
• LogD (pH = 7.4): 2.941917
• Log P: 2.941917
• Molar Refractivity: 105.7532 cm^3
• Polarizability: 40.669983 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