2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-pentylacetamide

• ChemBase ID: 197730
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCCCC)C
• Canonical SMILES: CCCCCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H21NO4/c1-3-4-5-8-18-16(19)11-21-13-6-7-14-12(2)9-17(20)22-15(14)10-13/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,18,19)
• InChIKey: MWLZDSZIJKPUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-pentylacetamide
• IUPAC Traditional name: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-pentylacetamide

Database IDs

• PubChem SID: 164253640
• PubChem CID: 3466958

CALCULATED PROPERTIES

• Acid pKa: 14.890615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5882673
• LogD (pH = 7.4): 2.5882673
• Log P: 2.5882673
• Molar Refractivity: 83.5719 cm^3
• Polarizability: 32.321693 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds