1-(5-acetyl-2-ethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase ID: 737867
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)NCCCn1cncc1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCn1cncc1)C(=O)C
• InChI: InChI=1S/C17H22N4O3/c1-3-24-16-6-5-14(13(2)22)11-15(16)20-17(23)19-7-4-9-21-10-8-18-12-21/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,19,20,23)
• InChIKey: SIZVUFVQZSAXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-[3-(imidazol-1-yl)propyl]urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29192126
• LogD (pH = 7.4): 0.75607723
• Log P: 0.8247576
• Molar Refractivity: 92.9149 cm^3
• Polarizability: 34.55033 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.97
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8