5-(propan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 575076
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-11(2)14-9-13(19-21-14)15(20)18-8-4-7-17-12-5-3-6-16-10-12/h3,5-6,9-11,17H,4,7-8H2,1-2H3,(H,18,20)
• InChIKey: CTMUXURCLHZZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[3-(pyridin-3-ylamino)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-[3-(3-pyridinylamino)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69260216
• LogD (pH = 7.4): 0.995408
• Log P: 1.0018008
• Molar Refractivity: 82.2397 cm^3
• Polarizability: 29.985842 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.44
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7