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

• ChemBase ID: 682923
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H17N3O5/c1-9(15(17)21)18-16(22)14-7-13(24-19-14)8-23-12-5-3-4-11(6-12)10(2)20/h3-7,9H,8H2,1-2H3,(H2,17,21)(H,18,22)/t9-/m0/s1
• InChIKey: NDYTVEDGAZLNGV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}propanamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-[(1S)-2-amino-1-methyl-2-oxoethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.25717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08221327
• LogD (pH = 7.4): 0.08220804
• Log P: 0.082213335
• Molar Refractivity: 84.8599 cm^3
• Polarizability: 31.85145 Å^3
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.37
• LOG S: -2.61
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 7