N-(1-hydroxybutan-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 779140
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CO
• InChI: InChI=1S/C17H19N5O4/c1-2-12(8-23)20-17(24)16-7-15(26-21-16)9-25-14-5-3-13(4-6-14)22-11-18-10-19-22/h3-7,10-12,23H,2,8-9H2,1H3,(H,20,24)
• InChIKey: KBFGJCMZOGTUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.274657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93295723
• LogD (pH = 7.4): 0.9330488
• Log P: 0.93305516
• Molar Refractivity: 94.8273 cm^3
• Polarizability: 35.510452 Å^3
• Polar Surface Area: 115.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.21
• LOG S: -2.94
• Polar Surface Area: 115.3 Å^2
• Rotatable Bonds: 8