N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 445754
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: c1(C(=O)NC2CS(=O)(=O)C=C2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H14N2O4S/c1-10-13(14(17-21-10)11-5-3-2-4-6-11)15(18)16-12-7-8-22(19,20)9-12/h2-8,12H,9H2,1H3,(H,16,18)
• InChIKey: NNUWSEMOZCQIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-methyl-3-phenylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.943201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7409919
• LogD (pH = 7.4): 0.74099284
• Log P: 0.74099296
• Molar Refractivity: 81.8501 cm^3
• Polarizability: 32.459023 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.75
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3