ethyl 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-2-carboxylate

• ChemBase ID: 320143
• Molecular Formular: C13H12N4O3S
• Molecular Mass: 304.32438
• Monoisotopic Mass: 304.06301126
• SMILES: c1(nc(on1)Cn1c(ncc1)C(=O)OCC)c1sccc1
• Canonical SMILES: CCOC(=O)c1nccn1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C13H12N4O3S/c1-2-19-13(18)12-14-5-6-17(12)8-10-15-11(16-20-10)9-4-3-7-21-9/h3-7H,2,8H2,1H3
• InChIKey: FLAHFHXXVJGRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazole-2-carboxylate
• Synonyms: ethyl 1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1584587
• LogD (pH = 7.4): 2.1601148
• Log P: 2.160136
• Molar Refractivity: 87.0173 cm^3
• Polarizability: 28.945452 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -3.51
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6