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

• ChemBase ID: 384183
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1c(c2nnn[nH]2)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1c1nnn[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-24(10-14-18-15(26-21-14)9-11(2)3)17(25)13-8-6-5-7-12(13)16-19-22-23-20-16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20,22,23)
• InChIKey: PROSBFUJRXYPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 0.94
• LOG S: -2.59
• Polar Surface Area: 113.69 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.133101
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3664439
• LogD (pH = 7.4): 0.98999804
• Log P: 2.532944
• Molar Refractivity: 109.9972 cm^3
• Polarizability: 36.063732 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 7