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

• ChemBase ID: 214330
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)C
• InChI: InChI=1S/C17H21NO5/c1-9(2)6-7-18-14(20)8-12-10(3)11-4-5-13(19)15(21)16(11)23-17(12)22/h4-5,9,19,21H,6-8H2,1-3H3,(H,18,20)
• InChIKey: XOJWWMKOYKYTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270240
• PubChem CID: 6221945

CALCULATED PROPERTIES

• Acid pKa: 7.9767675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6717162
• LogD (pH = 7.4): 2.5718641
• Log P: 2.6731524
• Molar Refractivity: 85.557 cm^3
• Polarizability: 32.884766 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds