2-chloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

• ChemBase ID: 83193
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(oc2c1ccc(c2)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C10H9ClN2O2/c1-6-12-8-3-2-7(4-9(8)15-6)13-10(14)5-11/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: XZZHNQRIPFMUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
• Synonyms: 2-chloro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

Database IDs

• MDL Number: MFCD00112510
• PubChem SID: 162070312
• PubChem CID: 590716

CALCULATED PROPERTIES

• Acid pKa: 12.926206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2179706
• LogD (pH = 7.4): 1.2179829
• Log P: 1.2179843
• Molar Refractivity: 56.78 cm^3
• Polarizability: 22.310686 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true