2-fluoro-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase ID: 556804
• Molecular Formular: C15H19FN4O4S
• Molecular Mass: 370.3991632
• Monoisotopic Mass: 370.11110433
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2nc(no2)CC(C)C)C)c(cc1)F)N
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(ccc1F)S(=O)(=O)N)C)C
• InChI: InChI=1S/C15H19FN4O4S/c1-8(2)6-13-19-15(24-20-13)9(3)18-14(21)11-7-10(25(17,22)23)4-5-12(11)16/h4-5,7-9H,6H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: FCJDRUVFDACURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.55014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.930072
• LogD (pH = 7.4): 1.9273092
• Log P: 1.9301072
• Molar Refractivity: 89.8579 cm^3
• Polarizability: 33.9994 Å^3
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -2.74
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 6