2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 213893
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)C
• InChI: InChI=1S/C15H17NO5/c1-7(2)16-12(18)6-10-8(3)9-4-5-11(17)13(19)14(9)21-15(10)20/h4-5,7,17,19H,6H2,1-3H3,(H,16,18)
• InChIKey: HCMOYSXEDUZDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-isopropylacetamide

Database IDs

• PubChem SID: 164269803
• PubChem CID: 6221848

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8341811
• LogD (pH = 7.4): 1.734329
• Log P: 1.8356174
• Molar Refractivity: 76.3022 cm^3
• Polarizability: 29.219912 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds