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

• ChemBase ID: 6328
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: o1nc(C)cc1CCCCCCCOc1ccc(cc1)C1=N[C@@H](CC)CO1
• Canonical SMILES: CC[C@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
• InChI: InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
• InChIKey: PZDSRPCFNWOUFP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103379
• PubChem CID: 3082640

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.078708
• LogD (pH = 7.4): 5.0857906
• Log P: 5.0858817
• Molar Refractivity: 107.1806 cm^3
• Polarizability: 41.033535 Å^3
• Polar Surface Area: 56.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.68
• LOG S: -4.68
• Solubility (Water): 7.71e-03 g/l

DETAILS

DrugBank - DB08725

Drug information: experimental