3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide

• ChemBase ID: 845293
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1)NCC1CCOCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(20-11-13-4-8-25-9-5-13)14-2-1-3-15(10-14)26(23,24)21-12-16-18-6-7-19-16/h1-3,6-7,10,13,21H,4-5,8-9,11-12H2,(H,18,19)(H,20,22)
• InChIKey: NUTVIMKCRBNCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxan-4-ylmethyl)benzamide
• Synonyms: 3-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859829
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.64421
• LogD (pH = 7.4): -0.04702485
• Log P: -0.021774597
• Molar Refractivity: 97.2756 cm^3
• Polarizability: 37.769897 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.0
• LOG S: -3.27
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6