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

• ChemBase ID: 491688
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C1(C(=O)NC(Cc2cscc2)C)ON=C(C1)CCc1ccccc1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14(11-16-9-10-24-13-16)20-19(22)18-12-17(21-23-18)8-7-15-5-3-2-4-6-15/h2-6,9-10,13-14,18H,7-8,11-12H2,1H3,(H,20,22)
• InChIKey: DFMFDPCPPAPAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.014874
• LogD (pH = 7.4): 4.02763
• Log P: 4.027795
• Molar Refractivity: 95.403 cm^3
• Polarizability: 36.96818 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.36
• LOG S: -4.44
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 7