3-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}sulfamoyl)-N-(2-methylpropyl)benzamide

• ChemBase ID: 750987
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(C)C)ccc1)NCCOc1nonc1C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C16H22N4O5S/c1-11(2)10-17-15(21)13-5-4-6-14(9-13)26(22,23)18-7-8-24-16-12(3)19-25-20-16/h4-6,9,11,18H,7-8,10H2,1-3H3,(H,17,21)
• InChIKey: YYRWPOXHHNMYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}sulfamoyl)-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}sulfamoyl)-N-(2-methylpropyl)benzamide
• Synonyms: N-isobutyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0802784
• LogD (pH = 7.4): 1.0790142
• Log P: 1.0802947
• Molar Refractivity: 96.6597 cm^3
• Polarizability: 36.78262 Å^3
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.81
• LOG S: -3.53
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 8