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

• ChemBase ID: 847066
• Molecular Formular: C16H22N6O4S
• Molecular Mass: 394.44868
• Monoisotopic Mass: 394.14232421
• SMILES: S(=O)(=O)(N1CC(NC(=O)c2c(cc(n3nnnc3)cc2)O)CCCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCCC(C1)NC(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C16H22N6O4S/c1-2-27(25,26)21-8-4-3-5-12(10-21)18-16(24)14-7-6-13(9-15(14)23)22-11-17-19-20-22/h6-7,9,11-12,23H,2-5,8,10H2,1H3,(H,18,24)
• InChIKey: MEAQLQYKRPDYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(ethanesulfonyl)azepan-3-yl]-2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(ethanesulfonyl)azepan-3-yl]-2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[1-(ethylsulfonyl)azepan-3-yl]-2-hydroxy-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.014647
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.58981305
• LogD (pH = 7.4): 0.49748415
• Log P: 0.59112924
• Molar Refractivity: 101.5248 cm^3
• Polarizability: 38.53102 Å^3
• Polar Surface Area: 130.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.15
• LOG S: -2.48
• Polar Surface Area: 130.31 Å^2
• Rotatable Bonds: 4