3-(2-chloro-6-fluorophenyl)-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 95947
• Molecular Formular: C18H16ClFN2O3S
• Molecular Mass: 394.8476432
• Monoisotopic Mass: 394.05541928
• SMILES: n1c(c2c(cccc2F)Cl)c(c(o1)C)C(=O)NCCSCc1ccco1
• Canonical SMILES: O=C(c1c(C)onc1c1c(F)cccc1Cl)NCCSCc1ccco1
• InChI: InChI=1S/C18H16ClFN2O3S/c1-11-15(17(22-25-11)16-13(19)5-2-6-14(16)20)18(23)21-7-9-26-10-12-4-3-8-24-12/h2-6,8H,7,9-10H2,1H3,(H,21,23)
• InChIKey: SBBGXCLWBYVDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: 3-(2-Chloro-6-fluorophenyl)-N-{2-[(fur-2-ylmethyl)thio]ethyl}-5-methylisoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD01566569
• PubChem SID: 162082596
• PubChem CID: 2780685

CALCULATED PROPERTIES

• Acid pKa: 13.813503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7088945
• LogD (pH = 7.4): 3.7088945
• Log P: 3.7088947
• Molar Refractivity: 100.7428 cm^3
• Polarizability: 38.531494 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful