3-[(3-chlorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 679732
• Molecular Formular: C18H19ClN2O2S
• Molecular Mass: 362.87366
• Monoisotopic Mass: 362.08557654
• SMILES: C1(C(=O)NC(Cc2sccc2)C)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)C1ON=C(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O2S/c1-12(8-16-6-3-7-24-16)20-18(22)17-11-15(21-23-17)10-13-4-2-5-14(19)9-13/h2-7,9,12,17H,8,10-11H2,1H3,(H,20,22)
• InChIKey: MFMTZSGDDCILHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1979265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3172455
• LogD (pH = 7.4): 4.3196793
• Log P: 4.3197103
• Molar Refractivity: 95.5013 cm^3
• Polarizability: 37.092308 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: 4.63
• LOG S: -4.81
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 6