N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 821973
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(c(nnc1C)SCCNC(=O)c1noc(c1)c1ccccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2noc(c2)c2ccccc2)nnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-3-22-12(2)19-20-17(22)25-10-9-18-16(23)14-11-15(24-21-14)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,18,23)
• InChIKey: FLNACKRTLAUKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.740315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8438616
• LogD (pH = 7.4): 1.8443066
• Log P: 1.8443141
• Molar Refractivity: 99.8982 cm^3
• Polarizability: 37.763855 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.45
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7