1-(4-methanesulfonylphenyl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 654302
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2n(cnc2)CCOC)cc1)C
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S/c1-23-8-7-19-11-16-9-13(19)10-17-15(20)18-12-3-5-14(6-4-12)24(2,21)22/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,18,20)
• InChIKey: GQIIWNNMIDQONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)-3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-[4-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.682088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8278303
• LogD (pH = 7.4): -0.38733146
• Log P: -0.35589996
• Molar Refractivity: 91.8831 cm^3
• Polarizability: 34.9426 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.43
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7