2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 211645
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCc1cccnc1
• InChI: InChI=1S/C18H16N2O4/c1-11-14-5-4-13(21)7-16(14)24-18(23)15(11)8-17(22)20-10-12-3-2-6-19-9-12/h2-7,9,21H,8,10H2,1H3,(H,20,22)
• InChIKey: JDATWGBNPXPWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164267555
• PubChem CID: 6217241

CALCULATED PROPERTIES

• Acid pKa: 7.767292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1477331
• LogD (pH = 7.4): 1.0675112
• Log P: 1.2226005
• Molar Refractivity: 87.6096 cm^3
• Polarizability: 33.583652 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds