3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 537777
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C16H17N3O2S/c20-16(18-11-15-17-8-9-22-15)14-10-13(19-21-14)7-6-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,18,20)
• InChIKey: TVKKFQDNXNFXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2701964
• LogD (pH = 7.4): 2.2740235
• Log P: 2.274076
• Molar Refractivity: 83.6588 cm^3
• Polarizability: 32.4343 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.5
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 6