3-[(3-chlorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 499149
• Molecular Formular: C14H17ClN2O2S
• Molecular Mass: 312.81498
• Monoisotopic Mass: 312.06992647
• SMILES: C1(ON=C(C1)Cc1cc(Cl)ccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)C1ON=C(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H17ClN2O2S/c1-20-6-5-16-14(18)13-9-12(17-19-13)8-10-3-2-4-11(15)7-10/h2-4,7,13H,5-6,8-9H2,1H3,(H,16,18)
• InChIKey: YUBQRHUMGMLWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(3-chlorobenzyl)-N-[2-(methylthio)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7669883
• LogD (pH = 7.4): 2.769457
• Log P: 2.7694888
• Molar Refractivity: 81.8405 cm^3
• Polarizability: 31.908216 Å^3
• Polar Surface Area: 50.69 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: 3.63
• LOG S: -3.87
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5