3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]propanamide

• ChemBase ID: 592430
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(noc1CCC(=O)NCCCn1nncc1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCCn1nncc1
• InChI: InChI=1S/C16H18N6O2/c23-14(17-9-4-11-22-12-10-18-21-22)7-8-15-19-16(20-24-15)13-5-2-1-3-6-13/h1-3,5-6,10,12H,4,7-9,11H2,(H,17,23)
• InChIKey: OSFBCJPVDBPUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]propanamide
• Synonyms: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3030328
• LogD (pH = 7.4): 1.3030404
• Log P: 1.3030405
• Molar Refractivity: 110.3529 cm^3
• Polarizability: 33.524395 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.64
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 8