N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 554919
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: C1(=O)N(CCNC(=O)C(n2nccc2)CC)CCO1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C12H18N4O3/c1-2-10(16-6-3-4-14-16)11(17)13-5-7-15-8-9-19-12(15)18/h3-4,6,10H,2,5,7-9H2,1H3,(H,13,17)
• InChIKey: OKFNWKIULYQDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08030982
• LogD (pH = 7.4): 0.080413
• Log P: 0.080414325
• Molar Refractivity: 78.7277 cm^3
• Polarizability: 26.178694 Å^3
• Polar Surface Area: 76.46 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: -0.38
• LOG S: -2.13
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6