N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 565972
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc(cc1)Cn1cnnn1)C)C
• InChI: InChI=1S/C17H21N7O2/c1-11(2)8-15-20-17(26-21-15)12(3)19-16(25)14-6-4-13(5-7-14)9-24-10-18-22-23-24/h4-7,10-12H,8-9H2,1-3H3,(H,19,25)
• InChIKey: ATAJAHUXTKALAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.32865 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.638653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1522903
• LogD (pH = 7.4): 2.1522906
• Log P: 2.1522906
• Molar Refractivity: 109.5728 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 1.45
• LOG S: -3.03