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

• ChemBase ID: 362782
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(noc1CCC(=O)NCCc1n(cnn1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCc1nncn1C
• InChI: InChI=1S/C16H18N6O2/c1-22-11-18-20-13(22)9-10-17-14(23)7-8-15-19-16(21-24-15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,23)
• InChIKey: RCADPABJZUZWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6468433
• LogD (pH = 7.4): 0.6470118
• Log P: 0.64701396
• Molar Refractivity: 100.8448 cm^3
• Polarizability: 33.449703 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -2.26
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7