4-fluoro-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 322511
• Molecular Formular: C16H19FN4O4S
• Molecular Mass: 382.4098632
• Monoisotopic Mass: 382.11110433
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(Cn3nccc3)OCCC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCOC(C1)Cn1cccn1)S(=O)(=O)N
• InChI: InChI=1S/C16H19FN4O4S/c17-15-4-3-13(26(18,23)24)9-14(15)16(22)20-6-2-8-25-12(10-20)11-21-7-1-5-19-21/h1,3-5,7,9,12H,2,6,8,10-11H2,(H2,18,23,24)
• InChIKey: VKGVWABCLPSOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1506149
• LogD (pH = 7.4): 0.14806041
• Log P: 0.15077823
• Molar Refractivity: 103.9066 cm^3
• Polarizability: 35.69988 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: -1.18
• LOG S: -2.29
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 4