3-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase ID: 671511
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCc1nc(on1)C1CCC1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-21(2)17(22)13-7-4-8-14(11-13)26(23,24)18-10-9-15-19-16(25-20-15)12-5-3-6-12/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3
• InChIKey: LGXWNUFJZYZOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• Synonyms: 3-({[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]amino}sulfonyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6788747
• LogD (pH = 7.4): 1.6775821
• Log P: 1.6788913
• Molar Refractivity: 97.8641 cm^3
• Polarizability: 37.16436 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.28
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6