2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 463404
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H18N4O2/c27-22(18-13-12-15-7-4-5-10-17(15)23-18)26-14-6-11-19(26)21-24-20(25-28-21)16-8-2-1-3-9-16/h1-5,7-10,12-13,19H,6,11,14H2
• InChIKey: JOAMGYIYQOXHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.7322 cm^3
• Polarizability: 41.406097 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3811593
• LogD (pH = 7.4): 4.3811636
• Log P: 4.3811636

供应商提供(Chembridge)

• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -4.28