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

• ChemBase ID: 213749
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C21H21NO5/c1-12-8-17(23)20-13(2)16(21(25)27-18(20)9-12)10-19(24)22-11-14-4-6-15(26-3)7-5-14/h4-9,23H,10-11H2,1-3H3,(H,22,24)
• InChIKey: ODTQJFJBVBZSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269659
• PubChem CID: 6221827

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.793057
• LogD (pH = 7.4): 2.6078103
• Log P: 2.796023
• Molar Refractivity: 101.2709 cm^3
• Polarizability: 38.76061 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