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

• ChemBase ID: 6322
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: o1nc(C)cc1CCCCCOc1ccc(cc1Cl)C1=NCCO1
• Canonical SMILES: Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1
• InChI: InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
• InChIKey: FCSKOFQQCWLGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103436
• PubChem CID: 1788

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.859024
• LogD (pH = 7.4): 3.861658
• Log P: 3.8616917
• Molar Refractivity: 93.8406 cm^3
• Polarizability: 35.591896 Å^3
• Polar Surface Area: 56.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.48
• LOG S: -4.31
• Solubility (Water): 1.72e-02 g/l

DETAILS

DrugBank - DB08719

Drug information: experimental