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

• ChemBase ID: 665802
• Molecular Formular: C15H20FN5O4S
• Molecular Mass: 385.4138032
• Monoisotopic Mass: 385.12200337
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2n(cnc2)CCOC)c(cc1)F)C
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C15H20FN5O4S/c1-25-6-5-21-10-17-8-12(21)9-18-15(22)19-14-7-11(3-4-13(14)16)20-26(2,23)24/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H2,18,19,22)
• InChIKey: YMNITRKKUMHDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• Synonyms: N-(4-fluoro-3-{[({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amino)carbonyl]amino}phenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.152323
• LogD (pH = 7.4): -0.71379906
• Log P: -0.6803674
• Molar Refractivity: 94.7791 cm^3
• Polarizability: 35.897568 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.42
• LOG S: -2.96
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 7