5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 371479
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H16N4O3/c1-12-5-6-14(10-19-12)23-11-15-8-16(21-24-15)17(22)20-9-13-4-2-3-7-18-13/h2-8,10H,9,11H2,1H3,(H,20,22)
• InChIKey: ORGNRIGLVRTJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.040241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56005013
• LogD (pH = 7.4): 0.7830542
• Log P: 0.7867312
• Molar Refractivity: 86.4245 cm^3
• Polarizability: 32.704697 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -4.42
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6