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

• ChemBase ID: 214372
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)C
• InChI: InChI=1S/C17H21NO5/c1-9(2)4-5-18-15(21)8-12-10(3)16-13(20)6-11(19)7-14(16)23-17(12)22/h6-7,9,19-20H,4-5,8H2,1-3H3,(H,18,21)
• InChIKey: YFLBNXZBMYQDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270282
• PubChem CID: 6221953

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0177372
• LogD (pH = 7.4): 1.7150103
• Log P: 2.0231526
• Molar Refractivity: 85.557 cm^3
• Polarizability: 32.883163 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