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

• ChemBase ID: 518994
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1nc(oc1CCC(=O)NCc1ccncc1)CCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCc1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c25-18(22-15-17-11-13-21-14-12-17)9-10-20-24-23-19(26-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-14H,4,7-10,15H2,(H,22,25)
• InChIKey: AUGLBOVNQFVIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5630018
• LogD (pH = 7.4): 1.671068
• Log P: 1.6726891
• Molar Refractivity: 99.8568 cm^3
• Polarizability: 37.66815 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -4.65
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9