3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

• ChemBase ID: 6330
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: o1nc(C)cc1CCCCCCCOc1ccc(cc1)C1=N[C@H](C)CO1
• Canonical SMILES: C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1
• InChIKey: NEAZMARKCJKUMF-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
• IUPAC Traditional name: 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole
• Synonyms: 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

Database IDs

• PubChem SID: 162103420
• PubChem CID: 5272139

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5560255
• LogD (pH = 7.4): 4.5632663
• Log P: 4.5633593
• Molar Refractivity: 102.6566 cm^3
• Polarizability: 39.192818 Å^3
• Polar Surface Area: 56.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.15
• LOG S: -4.56
• Solubility (Water): 9.85e-03 g/l

DETAILS

DrugBank - DB08727

Drug information: experimental