3-(2-methoxyethyl)-5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazole

• ChemBase ID: 455251
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(c2cc(no2)CC(C)C)nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)c1onc(c1)CC(C)C
• InChI: InChI=1S/C12H17N3O3/c1-8(2)6-9-7-10(17-14-9)12-13-11(15-18-12)4-5-16-3/h7-8H,4-6H2,1-3H3
• InChIKey: IVANDOWYDNKGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• Synonyms: 5-(3-isobutyl-5-isoxazolyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.5
• LOG S: -2.31
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.234892
• LogD (pH = 7.4): 2.2348921
• Log P: 2.2348921
• Molar Refractivity: 77.2404 cm^3
• Polarizability: 25.207315 Å^3
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4