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

• ChemBase ID: 212406
• Molecular Formular: C23H18N2O4
• Molecular Mass: 386.40002
• Monoisotopic Mass: 386.12665707
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1ccncc1)cc2)c1ccccc1
• Canonical SMILES: O=C(NCc1ccncc1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H18N2O4/c26-22(25-14-16-8-10-24-11-9-16)15-28-18-6-7-19-20(17-4-2-1-3-5-17)13-23(27)29-21(19)12-18/h1-13H,14-15H2,(H,25,26)
• InChIKey: REHLJYQTYXANRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268316
• PubChem CID: 4964864

CALCULATED PROPERTIES

• Acid pKa: 13.448165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3507175
• LogD (pH = 7.4): 2.458783
• Log P: 2.4604044
• Molar Refractivity: 116.8237 cm^3
• Polarizability: 41.382553 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