5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 359255
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: n1c(noc1Cc1c(onc1C)C)C1COCC1
• Canonical SMILES: Cc1onc(c1Cc1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C12H15N3O3/c1-7-10(8(2)17-14-7)5-11-13-12(15-18-11)9-3-4-16-6-9/h9H,3-6H2,1-2H3
• InChIKey: OQMGKCPPVLPUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1701149
• LogD (pH = 7.4): 1.1701688
• Log P: 1.1701694
• Molar Refractivity: 65.64 cm^3
• Polarizability: 23.673098 Å^3
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.1
• LOG S: -1.1
• Polar Surface Area: 74.18 Å^2
• Rotatable Bonds: 3