N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 631124
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(CN2CCCCCC2)(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C18H26N6O/c1-18(2,13-24-11-7-3-4-8-12-24)19-17(25)15-10-6-5-9-14(15)16-20-22-23-21-16/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,19,25)(H,20,21,22,23)
• InChIKey: WYOAMBYECGMAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2-azepan-1-yl-1,1-dimethylethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1180153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30895665
• LogD (pH = 7.4): 0.33198363
• Log P: 0.3279135
• Molar Refractivity: 111.2144 cm^3
• Polarizability: 37.713997 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -3.29
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5