2-(3,5-dimethylphenyl)-1,3-benzoxazole

• ChemBase ID: 5833
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: Cc1cc(cc(c1)C)c1oc2ccccc2n1
• Canonical SMILES: Cc1cc(C)cc(c1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
• InChIKey: BIHLSRJPJFOESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-1,3-benzoxazole
• Synonyms: 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE

Database IDs

• PubChem SID: 99444678; 160969260
• PubChem CID: 23722944

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3714767
• LogD (pH = 7.4): 4.3714786
• Log P: 4.3714786
• Molar Refractivity: 77.9071 cm^3
• Polarizability: 27.734018 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.53
• LOG S: -3.88
• Solubility (Water): 2.95e-02 g/l

DETAILS

DrugBank - DB08207

Drug information: experimental