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

• ChemBase ID: 214287
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C15H17NO6/c1-8-9-3-4-11(17)13(19)14(9)22-15(20)10(8)7-12(18)16-5-6-21-2/h3-4,17,19H,5-7H2,1-2H3,(H,16,18)
• InChIKey: UAINRCCGENDTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270197
• PubChem CID: 6221935

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0138226
• LogD (pH = 7.4): 0.91397053
• Log P: 1.0152589
• Molar Refractivity: 78.1783 cm^3
• Polarizability: 29.954699 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