5-ethyl-N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 767687
• Molecular Formular: C19H17FN2O2S
• Molecular Mass: 356.4138832
• Monoisotopic Mass: 356.09947701
• SMILES: c1(C(=O)Nc2c(SCc3c(F)cccc3)cccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C19H17FN2O2S/c1-2-16-18(21-12-24-16)19(23)22-15-9-5-6-10-17(15)25-11-13-7-3-4-8-14(13)20/h3-10,12H,2,11H2,1H3,(H,22,23)
• InChIKey: OTCXYILVNYGHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1,3-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-{2-[(2-fluorobenzyl)thio]phenyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5065517
• LogD (pH = 7.4): 4.5050926
• Log P: 4.5065703
• Molar Refractivity: 99.2397 cm^3
• Polarizability: 36.681286 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.95
• LOG S: -5.17
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6