5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 542651
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-2-6-17(7-3-1)8-4-10-21-26-22(28-27-21)19-11-12-20(25-16-19)24-15-18-9-5-13-23-14-18/h1-3,5-7,9,11-14,16H,4,8,10,15H2,(H,24,25)
• InChIKey: BZNOMRPZINNEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• Synonyms: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.351797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2583237
• LogD (pH = 7.4): 4.442208
• Log P: 4.4448695
• Molar Refractivity: 121.1301 cm^3
• Polarizability: 41.459064 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.33
• LOG S: -4.31
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 8