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

• ChemBase ID: 483997
• Molecular Formular: C17H19N5O3S2
• Molecular Mass: 405.49446
• Monoisotopic Mass: 405.09293149
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C17H19N5O3S2/c1-22-11-19-20-17(22)27-8-7-18-16(23)13-9-12(25-21-13)10-24-14-5-3-4-6-15(14)26-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,23)
• InChIKey: JFJADGDBGYPQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9121
• LogD (pH = 7.4): 1.9122268
• Log P: 1.912235
• Molar Refractivity: 109.4074 cm^3
• Polarizability: 40.269978 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: 0.89
• LOG S: -5.93
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8