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

• ChemBase ID: 559703
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: c1(noc(c1)CC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1noc(c1)CC
• InChI: InChI=1S/C12H15N3O2S2/c1-3-9-4-10(15-17-9)12(16)13-5-8-6-19-11(14-8)7-18-2/h4,6H,3,5,7H2,1-2H3,(H,13,16)
• InChIKey: OFEIFXCQYJIZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.208392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7213688
• LogD (pH = 7.4): 1.7214122
• Log P: 1.7214187
• Molar Refractivity: 76.9965 cm^3
• Polarizability: 28.805231 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.5
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6