2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methylbutyl)acetamide

• ChemBase ID: 214186
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCC(C)C
• InChI: InChI=1S/C19H25NO5/c1-11(2)8-9-20-16(21)10-14-12(3)13-6-7-15(23-4)18(24-5)17(13)25-19(14)22/h6-7,11H,8-10H2,1-5H3,(H,20,21)
• InChIKey: PBMSDTMFXXBTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164270096
• PubChem CID: 4869602

CALCULATED PROPERTIES

• Acid pKa: 14.6914625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3149407
• LogD (pH = 7.4): 2.3149407
• Log P: 2.3149407
• Molar Refractivity: 94.5216 cm^3
• Polarizability: 36.69509 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds