1-(2-fluoro-4-methylphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase ID: 586807
• Molecular Formular: C15H19FN4O2
• Molecular Mass: 306.3353632
• Monoisotopic Mass: 306.14920409
• SMILES: C(=O)(Nc1c(cc(cc1)C)F)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1F)C)Cc1nccn1C
• InChI: InChI=1S/C15H19FN4O2/c1-11-3-4-13(12(16)9-11)18-15(22)20(7-8-21)10-14-17-5-6-19(14)2/h3-6,9,21H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: YGOZIIHSBJSSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methylphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-(2-fluoro-4-methylphenyl)-3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
• Synonyms: N'-(2-fluoro-4-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64551437
• LogD (pH = 7.4): 1.1759715
• Log P: 1.1936297
• Molar Refractivity: 82.7321 cm^3
• Polarizability: 30.304924 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.87
• LOG S: -2.18
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5