2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 216646
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCc1ncccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C23H24N2O4/c1-14(2)13-28-20-9-8-18-15(3)19(23(27)29-22(18)16(20)4)11-21(26)25-12-17-7-5-6-10-24-17/h5-10H,1,11-13H2,2-4H3,(H,25,26)
• InChIKey: BCHQUHZELCNBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164272556
• PubChem CID: 8016246

CALCULATED PROPERTIES

• Acid pKa: 13.590463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9200165
• LogD (pH = 7.4): 2.9377673
• Log P: 2.9379988
• Molar Refractivity: 110.0556 cm^3
• Polarizability: 42.53174 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds