3-chloro-N-{2-[(diphenyl-1,3-oxazol-2-yl)sulfanyl]ethyl}-2,2-dimethylpropanamide

• ChemBase ID: 79406
• Molecular Formular: C22H23ClN2O2S
• Molecular Mass: 414.94822
• Monoisotopic Mass: 414.11687667
• SMILES: n1c(SCCNC(=O)C(CCl)(C)C)oc(c1c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(C(=O)NCCSc1nc(c(o1)c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C22H23ClN2O2S/c1-22(2,15-23)20(26)24-13-14-28-21-25-18(16-9-5-3-6-10-16)19(27-21)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,26)
• InChIKey: FDUMLBXDIAAJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{2-[(diphenyl-1,3-oxazol-2-yl)sulfanyl]ethyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-{2-[(diphenyl-1,3-oxazol-2-yl)sulfanyl]ethyl}-2,2-dimethylpropanamide
• Synonyms: N1-{2-[(4,5-diphenyl-1,3-oxazol-2-yl)thio]ethyl}-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00829037
• PubChem SID: 162044169
• PubChem CID: 2775058

CALCULATED PROPERTIES

• Acid pKa: 14.120435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.463441
• LogD (pH = 7.4): 5.463441
• Log P: 5.463441
• Molar Refractivity: 114.9024 cm^3
• Polarizability: 47.23276 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false