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

• ChemBase ID: 213862
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C20H19NO6/c1-11-15(20(25)27-17-8-13(22)7-16(23)19(11)17)9-18(24)21-10-12-4-3-5-14(6-12)26-2/h3-8,22-23H,9-10H2,1-2H3,(H,21,24)
• InChIKey: ITMNKQPRLULCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269772
• PubChem CID: 6221841

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9736209
• LogD (pH = 7.4): 1.6708939
• Log P: 1.9790362
• Molar Refractivity: 98.2106 cm^3
• Polarizability: 37.62801 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds