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

• ChemBase ID: 477647
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1C(c1ccccc1)C
• Canonical SMILES: CC(C1=NOC(C1)c1onc(n1)C(c1ccccc1)C)C
• InChI: InChI=1S/C16H19N3O2/c1-10(2)13-9-14(20-18-13)16-17-15(19-21-16)11(3)12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3
• InChIKey: MPJYGMSIEBQEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenylethyl)-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-(1-phenylethyl)-1,2,4-oxadiazole
• Synonyms: 5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-3-(1-phenylethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6030893
• LogD (pH = 7.4): 4.6104026
• Log P: 4.6104965
• Molar Refractivity: 80.0623 cm^3
• Polarizability: 30.373728 Å^3
• Polar Surface Area: 60.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -3.28
• Polar Surface Area: 60.51 Å^2
• Rotatable Bonds: 4