3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 608590
• Molecular Formular: C12H17N5O2S
• Molecular Mass: 295.36068
• Monoisotopic Mass: 295.11029581
• SMILES: o1c(nnc1NCCC(=O)Nc1nccs1)C(C)(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H17N5O2S/c1-12(2,3)9-16-17-10(19-9)13-5-4-8(18)15-11-14-6-7-20-11/h6-7H,4-5H2,1-3H3,(H,13,17)(H,14,15,18)
• InChIKey: QSQOUDAIHNQGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.71715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5266423
• LogD (pH = 7.4): 1.5264567
• Log P: 1.5266556
• Molar Refractivity: 78.5368 cm^3
• Polarizability: 28.10166 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -2.72
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6