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

• ChemBase ID: 642045
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n1(nnnc1)c1ccc(CC(=O)NC2CN(C(=O)C3CCC3)CCCC2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NC1CCCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N6O2/c27-19(12-15-7-9-18(10-8-15)26-14-21-23-24-26)22-17-6-1-2-11-25(13-17)20(28)16-4-3-5-16/h7-10,14,16-17H,1-6,11-13H2,(H,22,27)
• InChIKey: OXSSUWZPVTZMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.445188
• LogD (pH = 7.4): 1.4451889
• Log P: 1.4451889
• Molar Refractivity: 107.1221 cm^3
• Polarizability: 40.56921 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.65
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5