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

• ChemBase ID: 523701
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: c1(noc(c1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C11H14N4O2S/c1-8-7-9(14-17-8)10(16)12-4-6-18-11-13-3-5-15(11)2/h3,5,7H,4,6H2,1-2H3,(H,12,16)
• InChIKey: AYFJIXTVHVKJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77958757
• LogD (pH = 7.4): 0.9543378
• Log P: 0.9572279
• Molar Refractivity: 70.6287 cm^3
• Polarizability: 25.916712 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -3.95
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5