2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 227047
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCc1ncccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCc1ccccn1)cc(c2)C
• InChI: InChI=1S/C22H24N2O4/c1-3-6-16-13-21(26)28-19-12-15(2)11-18(22(16)19)27-14-20(25)24-10-8-17-7-4-5-9-23-17/h4-5,7,9,11-13H,3,6,8,10,14H2,1-2H3,(H,24,25)
• InChIKey: LVFYFMYAMMBTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164282957
• PubChem CID: 71754187

CALCULATED PROPERTIES

• Acid pKa: 14.770632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0036466
• LogD (pH = 7.4): 3.047059
• Log P: 3.0476437
• Molar Refractivity: 105.9734 cm^3
• Polarizability: 40.93579 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