1-[2-(butan-2-yl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea

• ChemBase ID: 865694
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: C(=O)(Nc1c(C(CC)C)cccc1)NCCc1nc[nH]c1
• Canonical SMILES: CCC(c1ccccc1NC(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C16H22N4O/c1-3-12(2)14-6-4-5-7-15(14)20-16(21)18-9-8-13-10-17-11-19-13/h4-7,10-12H,3,8-9H2,1-2H3,(H,17,19)(H2,18,20,21)
• InChIKey: MKCJAWFUKZNPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(butan-2-yl)phenyl]-3-[2-(1H-imidazol-4-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(1H-imidazol-4-yl)ethyl]-1-[2-(sec-butyl)phenyl]urea
• Synonyms: N-(2-sec-butylphenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.986192
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9260589
• LogD (pH = 7.4): 2.663127
• Log P: 2.7151523
• Molar Refractivity: 85.0308 cm^3
• Polarizability: 31.878565 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.79
• LOG S: -3.67
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6