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

• ChemBase ID: 607968
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-5-3-6-14(2)18(13)26-20-16(7-4-10-21-20)12-23-19(25)15-8-9-17(24)22-11-15/h3-11H,12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: BLOLOGRHTGHAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.81
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.24

JChem

• Molar Refractivity: 99.8558 cm^3
• Polarizability: 37.385654 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.587998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.496969
• LogD (pH = 7.4): 2.496787
• Log P: 2.4970374