N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 335475
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(cc1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23N3O3/c1-13-7-5-8-14(2)20(13)28-22-17(9-6-10-23-22)12-24-21(27)19-16(4)25-15(3)11-18(19)26/h5-11H,12H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: MYSHRAJMRHOGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.790704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3101966
• LogD (pH = 7.4): 3.310244
• Log P: 3.3102617
• Molar Refractivity: 111.1402 cm^3
• Polarizability: 41.06672 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.7
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5