2-(pyridin-2-yl)-3-(pyridin-3-yl)oxirane-2-carboxamide

• ChemBase ID: 83896
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: O1C(C1c1cnccc1)(c1ccccn1)C(=O)N
• Canonical SMILES: NC(=O)C1(OC1c1cccnc1)c1ccccn1
• InChI: InChI=1S/C13H11N3O2/c14-12(17)13(10-5-1-2-7-16-10)11(18-13)9-4-3-6-15-8-9/h1-8,11H,(H2,14,17)
• InChIKey: WYPHNEBFNWCGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-3-(pyridin-3-yl)oxirane-2-carboxamide
• IUPAC Traditional name: 2-(pyridin-2-yl)-3-(pyridin-3-yl)oxirane-2-carboxamide
• Synonyms: 2-(2-pyridyl)-3-(3-pyridyl)oxirane-2-carboxamide

Database IDs

• MDL Number: MFCD00114888
• PubChem SID: 162071012
• PubChem CID: 2781083

CALCULATED PROPERTIES

• Acid pKa: 14.642246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.314453
• LogD (pH = 7.4): 0.37042853
• Log P: 0.37119818
• Molar Refractivity: 62.8699 cm^3
• Polarizability: 24.822096 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true