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

• ChemBase ID: 83885
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: O1C(C1c1cc(ccc1)Cl)(c1ccccn1)C(=O)N
• Canonical SMILES: Clc1cccc(c1)C1OC1(C(=O)N)c1ccccn1
• InChI: InChI=1S/C14H11ClN2O2/c15-10-5-3-4-9(8-10)12-14(19-12,13(16)18)11-6-1-2-7-17-11/h1-8,12H,(H2,16,18)
• InChIKey: HHKUVUHGTGBILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099708
• PubChem SID: 162071002
• PubChem CID: 2781064

CALCULATED PROPERTIES

• Acid pKa: 14.204052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.190477
• LogD (pH = 7.4): 2.1928844
• Log P: 2.1929152
• Molar Refractivity: 69.8316 cm^3
• Polarizability: 27.59514 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true