N-[2-(1H-imidazol-4-yl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase ID: 703109
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O4S/c21-16(18-7-5-13-9-17-11-19-13)12-1-3-15(4-2-12)25(22,23)20-14-6-8-24-10-14/h1-4,9,11,14,20H,5-8,10H2,(H,17,19)(H,18,21)
• InChIKey: VPKHEPCTIWZKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88126
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0861315
• LogD (pH = 7.4): -0.35031128
• Log P: -0.29701692
• Molar Refractivity: 92.4424 cm^3
• Polarizability: 35.941605 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: -0.53
• LOG S: -2.71
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6