N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase ID: 823626
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C(=O)(N[C@@H]1[C@H](COC1)OCC)C(=O)c1cnccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C13H16N2O4/c1-2-19-11-8-18-7-10(11)15-13(17)12(16)9-4-3-5-14-6-9/h3-6,10-11H,2,7-8H2,1H3,(H,15,17)/t10-,11-/m0/s1
• InChIKey: ICNSTRGAMRQIOJ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxo-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxo-2-(pyridin-3-yl)acetamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-oxo-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.430308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10299286
• LogD (pH = 7.4): -0.099664345
• Log P: -0.09958536
• Molar Refractivity: 67.0247 cm^3
• Polarizability: 26.143772 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.03
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5