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

• ChemBase ID: 730518
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-20-13-14(12-19-20)11-18-17(22)15-4-2-5-16(10-15)26(23,24)21-6-3-8-25-9-7-21/h2,4-5,10,12-13H,3,6-9,11H2,1H3,(H,18,22)
• InChIKey: MZHUYYOXNGRPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09465677
• LogD (pH = 7.4): 0.0947364
• Log P: 0.09473754
• Molar Refractivity: 109.4403 cm^3
• Polarizability: 37.685013 Å^3
• Polar Surface Area: 93.53 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: 0.48
• LOG S: -2.37
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4