2-(1,2-benzoxazol-3-yl)-N-[1-(butan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 369287
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)Cc1noc2c1cccc2
• Canonical SMILES: CCC(n1nccc1NC(=O)Cc1noc2c1cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-3-11(2)20-15(8-9-17-20)18-16(21)10-13-12-6-4-5-7-14(12)22-19-13/h4-9,11H,3,10H2,1-2H3,(H,18,21)
• InChIKey: FRBUYVIVPORTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-[1-(butan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-(1-sec-butyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6275516
• LogD (pH = 7.4): 2.6276248
• Log P: 2.627626
• Molar Refractivity: 94.8887 cm^3
• Polarizability: 32.39898 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.04
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5