2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 455149
• Molecular Formular: C12H19F3N6O
• Molecular Mass: 320.3140696
• Monoisotopic Mass: 320.15724392
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC(F)(F)F
• InChI: InChI=1S/C12H19F3N6O/c13-12(14,15)9-16-11(22)8-21-10(17-18-19-21)7-20-5-3-1-2-4-6-20/h1-9H2,(H,16,22)
• InChIKey: OVYZMYHZVWZACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.4009 cm^3
• Polarizability: 27.171318 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.563253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.701351
• LogD (pH = 7.4): 0.4320263
• Log P: 0.51202273

供应商提供(Chembridge)

• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -1.99