2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase ID: 212163
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C16H19NO4/c1-9(2)8-17-15(19)7-13-10(3)12-5-4-11(18)6-14(12)21-16(13)20/h4-6,9,18H,7-8H2,1-3H3,(H,17,19)
• InChIKey: WANBJHQTNZXUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164268073
• PubChem CID: 6235681

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9577745
• LogD (pH = 7.4): 1.8060275
• Log P: 1.9601029
• Molar Refractivity: 78.8981 cm^3
• Polarizability: 30.414146 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds