2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 212200
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCc1cnccc1)C)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H20N2O4/c1-16(24(28)26-15-17-6-5-11-25-14-17)29-19-9-10-20-21(18-7-3-2-4-8-18)13-23(27)30-22(20)12-19/h2-14,16H,15H2,1H3,(H,26,28)
• InChIKey: GZAKRUYBRTXBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164268110
• PubChem CID: 4964363

CALCULATED PROPERTIES

• Acid pKa: 13.291162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.956631
• LogD (pH = 7.4): 3.0281544
• Log P: 3.0291686
• Molar Refractivity: 121.3176 cm^3
• Polarizability: 43.223713 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds