N-(1,2-oxazol-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 663455
• Molecular Formular: C12H10N6O2
• Molecular Mass: 270.2468
• Monoisotopic Mass: 270.08652359
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2nocc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCc1nocc1
• InChI: InChI=1S/C12H10N6O2/c19-12(13-7-8-5-6-20-16-8)10-4-2-1-3-9(10)11-14-17-18-15-11/h1-6H,7H2,(H,13,19)(H,14,15,17,18)
• InChIKey: CLRHSRNBMDDUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1340795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69033426
• LogD (pH = 7.4): -1.103842
• Log P: 0.49861264
• Molar Refractivity: 82.9277 cm^3
• Polarizability: 25.992903 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.32
• LOG S: -2.21
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4