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

• ChemBase ID: 448537
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C17H19N5O3S/c1-26-8-2-7-19-17(23)16-9-15(25-21-16)10-24-14-5-3-13(4-6-14)22-12-18-11-20-22/h3-6,9,11-12H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: WZGFNXGVVPTWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6921982
• LogD (pH = 7.4): 1.6922885
• Log P: 1.692296
• Molar Refractivity: 101.4295 cm^3
• Polarizability: 37.91887 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.23
• LOG S: -5.12
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8