5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 4615
• Molecular Formular: C23H24ClN3O5
• Molecular Mass: 457.90676
• Monoisotopic Mass: 457.14044856
• SMILES: C1COCCN1Cc1ccc(cc1)c1c(C(=O)NCC)noc1c1cc(Cl)c(O)cc1O
• Canonical SMILES: CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(Cl)c(cc1O)O
• 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)
• InChIKey: APGOABVITLQCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide

Database IDs

• PubChem SID: 160968047; 99443432
• PubChem CID: 10456828

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4422183
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4457315
• LogD (pH = 7.4): 2.4682727
• Log P: 2.4982004
• Molar Refractivity: 122.3854 cm^3
• Polarizability: 48.535156 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.36
• LOG S: -3.61
• Solubility (Water): 1.13e-01 g/l

DETAILS

DrugBank - DB06961

Drug information: experimental