1-[3-(methylsulfamoyl)phenyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase ID: 434294
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCc2nc(no2)C(C)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O4S/c1-10(2)14-19-13(24-20-14)7-8-17-15(21)18-11-5-4-6-12(9-11)25(22,23)16-3/h4-6,9-10,16H,7-8H2,1-3H3,(H2,17,18,21)
• InChIKey: ZFEPQYHOOIGRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfamoyl)phenyl]-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC Traditional name: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(methylsulfamoyl)phenyl]urea
• Synonyms: 3-[({[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032839
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7754359
• LogD (pH = 7.4): 1.7745243
• Log P: 1.7754476
• Molar Refractivity: 94.6299 cm^3
• Polarizability: 35.57575 Å^3
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.36
• LOG S: -2.19
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 6