4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 519770
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: n1c(C2C3(OC(=O)C2)CCCC3)onc1c1ccccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N2O3/c19-13-10-12(16(20-13)8-4-5-9-16)15-17-14(18-21-15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: RRLUBYNSZRIVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1139605
• LogD (pH = 7.4): 3.1139605
• Log P: 3.1139605
• Molar Refractivity: 86.579 cm^3
• Polarizability: 29.763643 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.48
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 2