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

• ChemBase ID: 211093
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C15H17NO4/c1-8(2)16-14(18)7-12-9(3)11-5-4-10(17)6-13(11)20-15(12)19/h4-6,8,17H,7H2,1-3H3,(H,16,18)
• InChIKey: NERHVUWWNSRPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267003
• PubChem CID: 6217015

CALCULATED PROPERTIES

• Acid pKa: 7.7668056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4868543
• LogD (pH = 7.4): 1.3351072
• Log P: 1.4891827
• Molar Refractivity: 74.3213 cm^3
• Polarizability: 28.5781 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