1-(4-acetylphenyl)-3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea

• ChemBase ID: 795385
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-13(23)14-5-7-15(8-6-14)20-17(24)21-16(18(2,3)4)11-22-10-9-19-12-22/h5-10,12,16H,11H2,1-4H3,(H2,20,21,24)
• InChIKey: DORBKNGEWDGKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• IUPAC Traditional name: 1-(4-acetylphenyl)-3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• Synonyms: N-(4-acetylphenyl)-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7162858
• LogD (pH = 7.4): 2.180656
• Log P: 2.2477322
• Molar Refractivity: 94.6502 cm^3
• Polarizability: 35.694714 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.69
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6