2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Benzoxazoles

Organic compounds

Organoheterocyclic compounds

Benzoxazoles

Calculated Property

kind Value Source
logP 4.53 ALOGPS
logS -3.9 ALOGPS
Water Solubility 2.95e-02 g/l ALOGPS
logP 4.37 ChemAxon
IUPAC Name 2-(3,5-dimethylphenyl)-1,3-benzoxazole ChemAxon
Traditional IUPAC Name 2-(3,5-dimethylphenyl)-1,3-benzoxazole ChemAxon
Molecular Weight 223.2698 ChemAxon
Monoisotopic Weight 223.099714043 ChemAxon
SMILES CC1=CC(=CC(C)=C1)C1=NC2=C(O1)C=CC=C2 ChemAxon
Molecular Formula C15H13NO ChemAxon
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 ChemAxon
InChIKey InChIKey=BIHLSRJPJFOESJ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 26.03 ChemAxon
Refractivity 77.91 ChemAxon
Polarizability 26.02 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 1 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 0.15 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon