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

• ChemBase ID: 532377
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)CCC)C=C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O4S/c1-2-3-9-6-10(13-17-9)11(14)12-8-4-5-18(15,16)7-8/h4-6,8H,2-3,7H2,1H3,(H,12,14)
• InChIKey: QNJQZLBGHZQPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.52311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06085861
• LogD (pH = 7.4): 0.060855765
• Log P: 0.060858663
• Molar Refractivity: 65.8389 cm^3
• Polarizability: 25.315231 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.02
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4