5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 4618
• Molecular Formular: C19H17ClN2O5
• Molecular Mass: 388.80168
• Monoisotopic Mass: 388.08259933
• SMILES: COc1ccc(cc1)c1c(C(=O)NCC)noc1c1cc(Cl)c(O)cc1O
• Canonical SMILES: CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
• InChIKey: JXPCDMPJCKNLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE; VER-50589

Database IDs

• CAS Number: 747413-08-7
• PubChem SID: 160968050; 99443435
• PubChem CID: 16058668

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.168709
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1993122
• LogD (pH = 7.4): 2.7629795
• Log P: 3.2084606
• Molar Refractivity: 101.2314 cm^3
• Polarizability: 40.361916 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.82
• LOG S: -3.69
• Solubility (Water): 7.95e-02 g/l

PROPERTIES

Pharmacology Properties

• Target: HSP (e.g. HSP90)

Product Information

• Salt Data: Free Base

DETAILS

DrugBank - DB06964

Drug information: experimental