N-[2-(ethanesulfonyl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 558509
• Molecular Formular: C12H20N2O4S
• Molecular Mass: 288.3632
• Monoisotopic Mass: 288.11437813
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C12H20N2O4S/c1-4-19(16,17)6-5-13-12(15)11-8-10(18-14-11)7-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,15)
• InChIKey: UJVPONMDONPFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-5-isobutylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.396598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44031903
• LogD (pH = 7.4): 0.44031522
• Log P: 0.4403191
• Molar Refractivity: 72.6594 cm^3
• Polarizability: 28.094265 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -2.83
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7