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

• ChemBase ID: 72348
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H13ClN2O2/c1-10(17)15(20)18-12-8-6-11(7-9-12)16-19-13-4-2-3-5-14(13)21-16/h2-10H,1H3,(H,18,20)
• InChIKey: MSTDEYKJLXXEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104123
• PubChem CID: 71299981

CALCULATED PROPERTIES

• Acid pKa: 12.834046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.688452
• LogD (pH = 7.4): 3.6884525
• Log P: 3.6884542
• Molar Refractivity: 91.9348 cm^3
• Polarizability: 32.638596 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT