N-[2-(azepane-1-carbonyl)phenyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 391699
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: C(=O)(c1c(NC(=O)Cn2nnnc2)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N1CCCCCC1)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O2/c23-15(11-22-12-17-19-20-22)18-14-8-4-3-7-13(14)16(24)21-9-5-1-2-6-10-21/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,18,23)
• InChIKey: LACSIKZKYQUJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepane-1-carbonyl)phenyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(azepane-1-carbonyl)phenyl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[2-(azepan-1-ylcarbonyl)phenyl]-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.969397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5079238
• LogD (pH = 7.4): 1.507913
• Log P: 1.5079241
• Molar Refractivity: 103.5113 cm^3
• Polarizability: 33.077427 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.76
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4