2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(thiophen-2-yl)butyl]acetamide

• ChemBase ID: 515599
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: n1oc(cc1C)CC(=O)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C14H18N2O2S/c1-3-5-12(13-6-4-7-19-13)15-14(17)9-11-8-10(2)16-18-11/h4,6-8,12H,3,5,9H2,1-2H3,(H,15,17)
• InChIKey: BMMGVXIJIRDSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(thiophen-2-yl)butyl]acetamide
• IUPAC Traditional name: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(thiophen-2-yl)butyl]acetamide
• Synonyms: 2-(3-methylisoxazol-5-yl)-N-[1-(2-thienyl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.46466
• LogD (pH = 7.4): 2.4646642
• Log P: 2.464665
• Molar Refractivity: 75.0418 cm^3
• Polarizability: 28.601315 Å^3
• Polar Surface Area: 55.13 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: 1.77
• LOG S: -2.74
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6