3-[(3-methyloxetan-3-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase ID: 365047
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCC2(COC2)C)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)NCC1(C)COC1
• InChI: InChI=1S/C12H17N3O4S/c1-12(7-19-8-12)6-14-11(16)15-9-2-4-10(5-3-9)20(13,17)18/h2-5H,6-8H2,1H3,(H2,13,17,18)(H2,14,15,16)
• InChIKey: ROUKXDACGGMGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methyloxetan-3-yl)methyl]-1-(4-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[(3-methyloxetan-3-yl)methyl]-1-(4-sulfamoylphenyl)urea
• Synonyms: 4-[({[(3-methyloxetan-3-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.248338
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0704241
• LogD (pH = 7.4): -0.07096252
• Log P: -0.07041723
• Molar Refractivity: 74.8339 cm^3
• Polarizability: 29.046057 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.02
• LOG S: -2.71
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 4