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

• ChemBase ID: 214553
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCC(C)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCC(C)C
• InChI: InChI=1S/C19H25NO4/c1-11(2)6-7-20-17(21)10-14-13(4)18-15(23-5)8-12(3)9-16(18)24-19(14)22/h8-9,11H,6-7,10H2,1-5H3,(H,20,21)
• InChIKey: HXYBFROVWBSNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270463
• PubChem CID: 4967829

CALCULATED PROPERTIES

• Acid pKa: 14.736892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9860332
• LogD (pH = 7.4): 2.9860332
• Log P: 2.9860332
• Molar Refractivity: 93.0996 cm^3
• Polarizability: 35.925117 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds