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

• ChemBase ID: 572608
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2noc(c2)CC(C)C)cc1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C16H18N6O2/c1-11(2)7-15-8-13(19-24-15)9-17-16(23)12-3-5-14(6-4-12)22-10-18-20-21-22/h3-6,8,10-11H,7,9H2,1-2H3,(H,17,23)
• InChIKey: VJYYSPPLKXUOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7091471
• LogD (pH = 7.4): 1.7091484
• Log P: 1.7091484
• Molar Refractivity: 91.3237 cm^3
• Polarizability: 33.2308 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -3.42
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6