2-(4-fluorophenoxymethyl)-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 652299
• Molecular Formular: C14H16FN3O5S
• Molecular Mass: 357.3573432
• Monoisotopic Mass: 357.07946985
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3O5S/c1-16-24(20,21)7-6-17-14(19)12-8-23-13(18-12)9-22-11-4-2-10(15)3-5-11/h2-5,8,16H,6-7,9H2,1H3,(H,17,19)
• InChIKey: QRWMNNKAZPERAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[2-(methylsulfamoyl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-{2-[(methylamino)sulfonyl]ethyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -2.54
• Polar Surface Area: 110.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.574938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17293538
• LogD (pH = 7.4): -0.17296077
• Log P: -0.17293505
• Molar Refractivity: 82.1081 cm^3
• Polarizability: 32.030163 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7