4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase ID: 791328
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nc(on1)CCCC(=O)NC(c1ncn[nH]1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H20N6O2/c1-11-6-3-4-7-13(11)17-21-15(25-23-17)9-5-8-14(24)20-12(2)16-18-10-19-22-16/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,20,24)(H,18,19,22)
• InChIKey: XTWWEMAPAMJTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5129213
• LogD (pH = 7.4): 2.4548714
• Log P: 2.5137775
• Molar Refractivity: 105.0753 cm^3
• Polarizability: 35.278076 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.73
• LOG S: -2.3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7