5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole

• ChemBase ID: 6331
• Molecular Formular: C16H16Cl2N2O3
• Molecular Mass: 355.21584
• Monoisotopic Mass: 354.05379774
• SMILES: c1(C)cc(on1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• InChI: InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
• InChIKey: TUGBWRGTMLOFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole
• Synonyms: 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE

Database IDs

• PubChem SID: 162103421
• PubChem CID: 129539

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5759735
• LogD (pH = 7.4): 3.5765913
• Log P: 3.5765991
• Molar Refractivity: 89.4434 cm^3
• Polarizability: 33.878403 Å^3
• Polar Surface Area: 56.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.24
• LOG S: -4.22
• Solubility (Water): 2.12e-02 g/l

DETAILS

DrugBank - DB08728

Drug information: experimental