1-(4-ethoxy-2-fluorophenyl)-3-[3-(1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 795446
• Molecular Formular: C15H19FN4O2
• Molecular Mass: 306.3353632
• Monoisotopic Mass: 306.14920409
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NCCCc1ncc[nH]1
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C15H19FN4O2/c1-2-22-11-5-6-13(12(16)10-11)20-15(21)19-7-3-4-14-17-8-9-18-14/h5-6,8-10H,2-4,7H2,1H3,(H,17,18)(H2,19,20,21)
• InChIKey: SJILTNITFSLTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-[3-(1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-[3-(1H-imidazol-2-yl)propyl]urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-[3-(1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723973
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.84584785
• LogD (pH = 7.4): 1.5944684
• Log P: 1.6477689
• Molar Refractivity: 82.2714 cm^3
• Polarizability: 30.509914 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.23
• LOG S: -2.48
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7