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

• ChemBase ID: 687328
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H17N5O3S/c1-25-7-6-18-16(22)15-8-14(24-20-15)9-23-13-4-2-12(3-5-13)21-11-17-10-19-21/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,22)
• InChIKey: CQZLPWRKFSAIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(methylthio)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.476331
• LogD (pH = 7.4): 1.4764211
• Log P: 1.4764289
• Molar Refractivity: 96.7181 cm^3
• Polarizability: 36.086006 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.86
• LOG S: -4.72
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7