4-(chloromethyl)-N-(5-methyl-1,2-oxazol-3-yl)benzamide

• ChemBase ID: 86468
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1c(cc(o1)C)NC(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C12H11ClN2O2/c1-8-6-11(15-17-8)14-12(16)10-4-2-9(7-13)3-5-10/h2-6H,7H2,1H3,(H,14,15,16)
• InChIKey: IONLKNVIDYSRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• Synonyms: 4-(chloromethyl)-N-(5-methylisoxazol-3-yl)benzamide

Database IDs

• MDL Number: MFCD01571293
• PubChem SID: 162073584
• PubChem CID: 2798989

CALCULATED PROPERTIES

• Acid pKa: 8.417467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8104374
• LogD (pH = 7.4): 2.7731767
• Log P: 2.810937
• Molar Refractivity: 68.3636 cm^3
• Polarizability: 24.39445 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true