2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 227073
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCc1ncccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C27H26N2O4/c1-18-22-11-12-24(32-17-25(30)29-15-13-21-10-6-7-14-28-21)19(2)26(22)33-27(31)23(18)16-20-8-4-3-5-9-20/h3-12,14H,13,15-17H2,1-2H3,(H,29,30)
• InChIKey: DWIREPBKRMZAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164282983
• PubChem CID: 71754211

CALCULATED PROPERTIES

• Acid pKa: 14.587967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0884323
• LogD (pH = 7.4): 4.1318445
• Log P: 4.1324296
• Molar Refractivity: 125.8245 cm^3
• Polarizability: 48.684498 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds