4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 692047
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(Cn3nccc3)OCCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H20N4O4S/c17-25(22,23)15-5-3-13(4-6-15)16(21)19-8-2-10-24-14(11-19)12-20-9-1-7-18-20/h1,3-7,9,14H,2,8,10-12H2,(H2,17,22,23)
• InChIKey: NKQQDFFRWUTVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
• Synonyms: 4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.007933355
• LogD (pH = 7.4): 0.006974927
• Log P: 0.008076299
• Molar Refractivity: 103.6902 cm^3
• Polarizability: 35.936428 Å^3
• Polar Surface Area: 107.52 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: -1.01
• LOG S: -2.3
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 4