2-(5-acetylthiophen-3-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase ID: 591414
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: c1(scc(c1)CC(=O)NCC1ON=C(C1)CC)C(=O)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H18N2O3S/c1-3-11-6-12(19-16-11)7-15-14(18)5-10-4-13(9(2)17)20-8-10/h4,8,12H,3,5-7H2,1-2H3,(H,15,18)
• InChIKey: BVFSKRAPGVUSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5144036
• LogD (pH = 7.4): 1.5190371
• Log P: 1.5190965
• Molar Refractivity: 76.3444 cm^3
• Polarizability: 29.421555 Å^3
• Polar Surface Area: 67.76 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: 0.89
• LOG S: -2.11
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 6