5-acetyl-N-(1,2-oxazol-3-ylmethyl)thiophene-3-carboxamide

• ChemBase ID: 771260
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1nocc1
• InChI: InChI=1S/C11H10N2O3S/c1-7(14)10-4-8(6-17-10)11(15)12-5-9-2-3-16-13-9/h2-4,6H,5H2,1H3,(H,12,15)
• InChIKey: FWBGQYISHQXZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(1,2-oxazol-3-ylmethyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1,2-oxazol-3-ylmethyl)thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-(isoxazol-3-ylmethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6885813
• LogD (pH = 7.4): 0.68858135
• Log P: 0.68858147
• Molar Refractivity: 62.8582 cm^3
• Polarizability: 23.126932 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.52
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4