(2R)-2-amino-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-phenylacetamide

• ChemBase ID: 406059
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1oc(cc1CNC(=O)[C@@H](c1ccccc1)N)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)[C@@H](c1ccccc1)N)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)8-14-9-13(19-21-14)10-18-16(20)15(17)12-6-4-3-5-7-12/h3-7,9,11,15H,8,10,17H2,1-2H3,(H,18,20)/t15-/m1/s1
• InChIKey: AUAJFFOZQGVFIF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-phenylacetamide
• IUPAC Traditional name: (2R)-2-amino-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-phenylacetamide
• Synonyms: (2R)-2-amino-N-[(5-isobutylisoxazol-3-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34672737
• LogD (pH = 7.4): 1.3280956
• Log P: 1.8298492
• Molar Refractivity: 81.4359 cm^3
• Polarizability: 31.444635 Å^3
• Polar Surface Area: 81.15 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: 1.57
• LOG S: -2.64
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 6