2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

• ChemBase ID: 218180
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCNC(=O)c1ccncc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O5/c1-15(2)14-32-20-11-16(3)12-21-23(20)17(4)19(25(31)33-21)13-22(29)27-9-10-28-24(30)18-5-7-26-8-6-18/h5-8,11-12H,1,9-10,13-14H2,2-4H3,(H,27,29)(H,28,30)
• InChIKey: ALBYCEVANHICHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

Database IDs

• PubChem SID: 164274090
• PubChem CID: 16408158

CALCULATED PROPERTIES

• Acid pKa: 14.008312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0049403
• LogD (pH = 7.4): 2.0080512
• Log P: 2.008091
• Molar Refractivity: 124.0293 cm^3
• Polarizability: 47.228626 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds