3-(1,4-oxazepane-4-sulfonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 649585
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCCC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-7-10-20-8-2-6-19-20)15-4-1-5-16(14-15)26(23,24)21-9-3-12-25-13-11-21/h1-2,4-6,8,14H,3,7,9-13H2,(H,18,22)
• InChIKey: VBVWWFFQHYTANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-oxazepane-4-sulfonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(1,4-oxazepane-4-sulfonyl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-(1,4-oxazepan-4-ylsulfonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17185251
• LogD (pH = 7.4): 0.17198353
• Log P: 0.1719853
• Molar Refractivity: 108.9167 cm^3
• Polarizability: 37.765285 Å^3
• Polar Surface Area: 93.53 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: 0.71
• LOG S: -2.56
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5