N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 858584
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2S/c1-10-17-18-14(22-10)7-8-16-15(20)12-9-13(21-19-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,20)
• InChIKey: ZFOISJDYVIDYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.745521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2979445
• LogD (pH = 7.4): 1.2979457
• Log P: 1.2979475
• Molar Refractivity: 84.5277 cm^3
• Polarizability: 32.080505 Å^3
• Polar Surface Area: 80.91 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: 0.75
• LOG S: -2.13
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5