2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 653904
• Molecular Formular: C15H21N3O2S2
• Molecular Mass: 339.47614
• Monoisotopic Mass: 339.10751893
• SMILES: n1c(scc1CC(=O)NCc1cc(no1)CC(C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C15H21N3O2S2/c1-4-21-15-17-12(9-22-15)7-14(19)16-8-13-6-11(18-20-13)5-10(2)3/h6,9-10H,4-5,7-8H2,1-3H3,(H,16,19)
• InChIKey: BMKXFLVKTUUJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(3-isobutylisoxazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.870074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2103612
• LogD (pH = 7.4): 3.2103796
• Log P: 3.2103813
• Molar Refractivity: 90.251 cm^3
• Polarizability: 34.5002 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.96
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8