3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

• ChemBase ID: 218745
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O5/c1-16(2)15-32-19-4-5-20-17(3)21(25(31)33-22(20)14-19)6-7-23(29)27-12-13-28-24(30)18-8-10-26-11-9-18/h4-5,8-11,14H,1,6-7,12-13,15H2,2-3H3,(H,27,29)(H,28,30)
• InChIKey: XPTVVJLUWHIMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide
• IUPAC Traditional name: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

Database IDs

• PubChem SID: 164274655
• PubChem CID: 16408695

CALCULATED PROPERTIES

• Acid pKa: 14.078205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9360871
• LogD (pH = 7.4): 1.9391984
• Log P: 1.9392383
• Molar Refractivity: 123.5891 cm^3
• Polarizability: 47.302258 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds