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

• ChemBase ID: 6326
• Molecular Formular: C18H20Cl2N2O3
• Molecular Mass: 383.269
• Monoisotopic Mass: 382.08509787
• SMILES: Cc1cc(on1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
• InChI: InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
• InChIKey: JJDHAOLOHQTGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103378
• PubChem CID: 441048

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.464931
• LogD (pH = 7.4): 4.4657264
• Log P: 4.4657364
• Molar Refractivity: 98.6454 cm^3
• Polarizability: 37.53364 Å^3
• Polar Surface Area: 56.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.92
• LOG S: -4.54
• Solubility (Water): 1.12e-02 g/l

DETAILS

DrugBank - DB08723

Drug information: experimental