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

• ChemBase ID: 577126
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: s1c(C(=O)NCc2nocc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nocc1
• InChI: InChI=1S/C13H14N2O3S/c16-13(14-8-9-5-7-18-15-9)12-4-3-11(19-12)10-2-1-6-17-10/h3-5,7,10H,1-2,6,8H2,(H,14,16)
• InChIKey: JFIHKUFRYANELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6047145
• LogD (pH = 7.4): 1.6047144
• Log P: 1.6047146
• Molar Refractivity: 71.0178 cm^3
• Polarizability: 26.676466 Å^3
• Polar Surface Area: 64.36 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: 0.61
• LOG S: -1.75
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4