3-(2-methylpropyl)-N-[3-(pyridin-2-yl)propyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 623154
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCCc1ncccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C16H21N3O2/c1-12(2)10-14-11-15(21-19-14)16(20)18-9-5-7-13-6-3-4-8-17-13/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,18,20)
• InChIKey: SDBPLWYKZBAJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[3-(pyridin-2-yl)propyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-methylpropyl)-N-[3-(pyridin-2-yl)propyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[3-(2-pyridinyl)propyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.45975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9621692
• LogD (pH = 7.4): 2.008883
• Log P: 2.009549
• Molar Refractivity: 81.1085 cm^3
• Polarizability: 30.66667 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -1.29
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7