N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide

• ChemBase ID: 253328
• Molecular Formular: C16H11N3O2
• Molecular Mass: 277.27744
• Monoisotopic Mass: 277.08512661
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)CC#N)cc1
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H11N3O2/c17-10-9-15(20)18-12-7-5-11(6-8-12)16-19-13-3-1-2-4-14(13)21-16/h1-8H,9H2,(H,18,20)
• InChIKey: CKYRQJRRSLNKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-cyanoacetamide

Database IDs

• MDL Number: MFCD09802040
• PubChem SID: 164309238
• PubChem CID: 25323566

CALCULATED PROPERTIES

• Acid pKa: 9.051112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5323994
• LogD (pH = 7.4): 2.5229416
• Log P: 2.5325234
• Molar Refractivity: 88.0111 cm^3
• Polarizability: 30.667847 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%