2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 188656
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)CCC(C)C
• Canonical SMILES: CC(CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)C
• InChI: InChI=1S/C17H21NO4/c1-10(2)4-6-14-11(3)13-7-5-12(21-9-16(18)19)8-15(13)22-17(14)20/h5,7-8,10H,4,6,9H2,1-3H3,(H2,18,19)
• InChIKey: MXDVUALMXLPKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-3-(3-methylbutyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164244566
• PubChem CID: 904599

CALCULATED PROPERTIES

• Acid pKa: 14.943264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6123993
• LogD (pH = 7.4): 2.6123993
• Log P: 2.6123993
• Molar Refractivity: 82.9093 cm^3
• Polarizability: 32.321384 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds