5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Resorcinols

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenols and derivatives

Calculated Property

kind Value Source
logP 3.36 ALOGPS
logS -3.6 ALOGPS
Water Solubility 1.13e-01 g/l ALOGPS
logP 2.5 ChemAxon
IUPAC Name 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide ChemAxon
Traditional IUPAC Name 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide ChemAxon
Molecular Weight 457.907 ChemAxon
Monoisotopic Weight 457.1404486 ChemAxon
SMILES CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(Cl)=C1 ChemAxon
Molecular Formula C23H24ClN3O5 ChemAxon
InChI InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30) ChemAxon
InChIKey InChIKey=APGOABVITLQCKW-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 108.06 ChemAxon
Refractivity 122.39 ChemAxon
Polarizability 47.19 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 7.44 ChemAxon
pKa (strongest basic) 6.86 ChemAxon
Physiological Charge 1 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

  • Heat shock protein HSP 90-alpha : in Human