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

• ChemBase ID: 216213
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)NCc1cccnc1
• InChI: InChI=1S/C24H26N2O4/c1-15(2)9-11-29-21-8-7-19-16(3)20(24(28)30-23(19)17(21)4)12-22(27)26-14-18-6-5-10-25-13-18/h5-10,13H,11-12,14H2,1-4H3,(H,26,27)
• InChIKey: KTZSPHHWCGQRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272123
• PubChem CID: 8015923

CALCULATED PROPERTIES

• Acid pKa: 14.50427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1706228
• LogD (pH = 7.4): 3.2421482
• Log P: 3.243162
• Molar Refractivity: 116.2513 cm^3
• Polarizability: 44.371777 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