2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 213787
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C16H19NO4/c1-8(2)17-14(19)7-11-10(4)15-12(18)5-9(3)6-13(15)21-16(11)20/h5-6,8,18H,7H2,1-4H3,(H,17,19)
• InChIKey: PFVNKDHYCTYPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-isopropylacetamide

Database IDs

• PubChem SID: 164269697
• PubChem CID: 6221832

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9996381
• LogD (pH = 7.4): 1.8143915
• Log P: 2.002604
• Molar Refractivity: 79.3625 cm^3
• Polarizability: 30.340815 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds