2-(3-methyl-1,2-oxazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 529530
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1oc(cc1C)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCCNc1cccnc1
• InChI: InChI=1S/C13H16N4O2/c1-10-7-12(19-17-10)8-13(18)16-6-5-15-11-3-2-4-14-9-11/h2-4,7,9,15H,5-6,8H2,1H3,(H,16,18)
• InChIKey: OSSBAOCJSDZSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-(3-methylisoxazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77602327
• LogD (pH = 7.4): -0.50491166
• Log P: -0.49952918
• Molar Refractivity: 72.1214 cm^3
• Polarizability: 26.515245 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.73
• LOG S: -0.93
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6