1-(3-chloro-2-ethoxyphenyl)-3-[3-(1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 567064
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)OCC)NCCCc1ncc[nH]1
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C15H19ClN4O2/c1-2-22-14-11(16)5-3-6-12(14)20-15(21)19-8-4-7-13-17-9-10-18-13/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,17,18)(H2,19,20,21)
• InChIKey: ILTOCTLUUYSHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8035755
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3071907
• LogD (pH = 7.4): 2.0558143
• Log P: 2.1091115
• Molar Refractivity: 86.8598 cm^3
• Polarizability: 32.720745 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: 2.49
• LOG S: -3.68
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 7