5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-3-yl)pyridine

• ChemBase ID: 501634
• Molecular Formular: C19H13ClN4O
• Molecular Mass: 348.78572
• Monoisotopic Mass: 348.07778874
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C19H13ClN4O/c20-16-6-3-13(4-7-16)10-18-23-19(25-24-18)15-5-8-17(22-12-15)14-2-1-9-21-11-14/h1-9,11-12H,10H2
• InChIKey: JVXRFIYPOCNESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-3-yl)pyridine
• IUPAC Traditional name: 5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(pyridin-3-yl)pyridine
• Synonyms: 5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-2,3'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.280572
• LogD (pH = 7.4): 4.303516
• Log P: 4.3038177
• Molar Refractivity: 106.3772 cm^3
• Polarizability: 38.094894 Å^3
• Polar Surface Area: 64.7 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: 3.76
• LOG S: -4.95
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4