3-(naphthalen-1-yl)-2-(pyridin-2-yl)oxirane-2-carboxamide

• ChemBase ID: 83894
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: O1C(C1c1c2c(ccc1)cccc2)(c1ncccc1)C(=O)N
• Canonical SMILES: NC(=O)C1(OC1c1cccc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C18H14N2O2/c19-17(21)18(15-10-3-4-11-20-15)16(22-18)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,16H,(H2,19,21)
• InChIKey: XXMRRXBBQWOURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-2-(pyridin-2-yl)oxirane-2-carboxamide
• IUPAC Traditional name: 3-(naphthalen-1-yl)-2-(pyridin-2-yl)oxirane-2-carboxamide
• Synonyms: 3-(1-naphthyl)-2-(2-pyridyl)oxirane-2-carboxamide

Database IDs

• MDL Number: MFCD00100030
• PubChem SID: 162071010
• PubChem CID: 2781079

CALCULATED PROPERTIES

• Acid pKa: 15.297055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5759091
• LogD (pH = 7.4): 2.5783167
• Log P: 2.5783474
• Molar Refractivity: 81.477 cm^3
• Polarizability: 33.23236 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true