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

• ChemBase ID: 701035
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1nc(oc1CCC(=O)NCCc1cnccc1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-20(24-16-14-19-10-6-15-23-17-19)12-13-22-26-25-21(28-22)11-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10,15,17H,4-5,9,11-14,16H2,(H,24,27)
• InChIKey: RECXFIDILPOWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3150272
• LogD (pH = 7.4): 2.4046135
• Log P: 2.4059188
• Molar Refractivity: 109.2128 cm^3
• Polarizability: 41.35072 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -5.58
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 11