2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(pyridin-2-yl)acetamide

• ChemBase ID: 220344
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)Nc2ncccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)Nc1ccccn1
• InChI: InChI=1S/C23H18N2O5/c1-28-18-9-10-20-16(12-18)13-19(23(27)30-20)15-5-7-17(8-6-15)29-14-22(26)25-21-4-2-3-11-24-21/h2-13H,14H2,1H3,(H,24,25,26)
• InChIKey: AUTUHILWHLLKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(pyridin-2-yl)acetamide
• IUPAC Traditional name: 2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]-N-(pyridin-2-yl)acetamide

Database IDs

• PubChem SID: 164276254
• PubChem CID: 17572166

CALCULATED PROPERTIES

• Acid pKa: 11.580519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.41216
• LogD (pH = 7.4): 3.4249806
• Log P: 3.4251752
• Molar Refractivity: 111.4456 cm^3
• Polarizability: 42.135162 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds