(2S)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-3-phenylpropanamide

• ChemBase ID: 395306
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)8-13-10-15(23-20-13)17(22)19-14(16(18)21)9-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H2,18,21)(H,19,22)/t14-/m0/s1
• InChIKey: HXTUXJCWDYUVSR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-3-phenylpropanamide
• Synonyms: N-[(3-isobutyl-5-isoxazolyl)carbonyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7917327
• LogD (pH = 7.4): 1.7917074
• Log P: 1.7917337
• Molar Refractivity: 86.7403 cm^3
• Polarizability: 32.791313 Å^3
• Polar Surface Area: 98.22 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: 1.72
• LOG S: -2.97
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 7