N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 725310
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-7-4-8-15(2)18(14)27-20-16(9-5-11-22-20)13-23-19(25)17-10-6-12-24(3)21(17)26/h4-12H,13H2,1-3H3,(H,23,25)
• InChIKey: GTAFTDGXFKVHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8728378
• LogD (pH = 7.4): 2.872902
• Log P: 2.8729026
• Molar Refractivity: 104.8276 cm^3
• Polarizability: 39.225918 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.24
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5