3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase ID: 819912
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCCCc1ncc[nH]1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1ncc[nH]1)NC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(21-14-6-10-25-12-14)13-3-1-4-15(11-13)26(23,24)20-7-2-5-16-18-8-9-19-16/h1,3-4,8-9,11,14,20H,2,5-7,10,12H2,(H,18,19)(H,21,22)
• InChIKey: KCKKBDZMIQNAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC Traditional name: 3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• Synonyms: 3-({[3-(1H-imidazol-2-yl)propyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883639
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8185931
• LogD (pH = 7.4): -0.071202636
• Log P: -0.016661143
• Molar Refractivity: 97.0466 cm^3
• Polarizability: 37.771107 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.27
• LOG S: -3.04
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7