(2S)-2-({5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)propanamide

• ChemBase ID: 663441
• Molecular Formular: C16H16N6O4
• Molecular Mass: 356.33604
• Monoisotopic Mass: 356.12330302
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C16H16N6O4/c1-10(15(17)23)20-16(24)14-6-13(26-21-14)7-25-12-4-2-11(3-5-12)22-9-18-8-19-22/h2-6,8-10H,7H2,1H3,(H2,17,23)(H,20,24)/t10-/m0/s1
• InChIKey: LPLFTDDFLXGCAM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}isoxazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.257443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07623323
• LogD (pH = 7.4): -0.07614185
• Log P: -0.07613532
• Molar Refractivity: 91.9929 cm^3
• Polarizability: 34.300793 Å^3
• Polar Surface Area: 138.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.97
• LOG S: -2.28
• Polar Surface Area: 138.16 Å^2
• Rotatable Bonds: 7