1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

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 3.78 ALOGPS
logS -4 ALOGPS
Water Solubility 4.36e-02 g/l ALOGPS
logP 3.53 ChemAxon
IUPAC Name 1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide ChemAxon
Traditional IUPAC Name 1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide ChemAxon
Molecular Weight 424.88 ChemAxon
Monoisotopic Weight 424.130218265 ChemAxon
SMILES [H][C@@](C)(O)[C@]([H])(CCC1=CC=CC2=C1OC(=N2)C1=CC=C(Cl)C=C1)N1C=NC(=C1)C(N)=O ChemAxon
Molecular Formula C22H21ClN4O3 ChemAxon
InChI InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1 ChemAxon
InChIKey InChIKey=SMFRBBHLVBWHGB-DJJJIMSYSA-N ChemAxon
Polar Surface Area (PSA) 107.17 ChemAxon
Refractivity 123.54 ChemAxon
Polarizability 43.94 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 13.88 ChemAxon
pKa (strongest basic) 3.53 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Adenosine deaminase : in Human