{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine

• ChemBase ID: 855483
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: c1(n(c(cn1)CN(CC(=C)C)CC)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)CC(=C)C
• InChI: InChI=1S/C20H29N3O2S/c1-5-22(15-17(3)4)16-19-14-21-20(26(24,25)6-2)23(19)13-12-18-10-8-7-9-11-18/h7-11,14H,3,5-6,12-13,15-16H2,1-2,4H3
• InChIKey: APYMZMOQVGFWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• Synonyms: N-ethyl-N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2-methyl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5370839
• LogD (pH = 7.4): 3.2912128
• Log P: 3.3179588
• Molar Refractivity: 108.0331 cm^3
• Polarizability: 42.273907 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -1.87
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8