1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase ID: 706722
• Molecular Formular: C15H22N6O4S
• Molecular Mass: 382.43798
• Monoisotopic Mass: 382.14232421
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(c2nc(no2)C)CC)ccc1)N(C)C
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N6O4S/c1-5-13(14-16-10(2)19-25-14)18-15(22)17-11-7-6-8-12(9-11)20-26(23,24)21(3)4/h6-9,13,20H,5H2,1-4H3,(H2,17,18,22)
• InChIKey: PFISVBOXNGRZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728808
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0326726
• LogD (pH = 7.4): 1.03249
• Log P: 1.0326762
• Molar Refractivity: 97.9437 cm^3
• Polarizability: 37.133682 Å^3
• Polar Surface Area: 129.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.6
• LOG S: -2.5
• Polar Surface Area: 129.46 Å^2
• Rotatable Bonds: 5