3-(4-methoxyphenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole

• ChemBase ID: 629539
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C15H17N3O3/c1-9(2)12-8-13(20-17-12)15-16-14(18-21-15)10-4-6-11(19-3)7-5-10/h4-7,9,13H,8H2,1-3H3
• InChIKey: ODUKJURMYSDBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9093049
• LogD (pH = 7.4): 3.9149015
• Log P: 3.9149733
• Molar Refractivity: 88.0158 cm^3
• Polarizability: 29.981632 Å^3
• Polar Surface Area: 69.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.24
• LOG S: -3.21
• Polar Surface Area: 69.74 Å^2
• Rotatable Bonds: 4