benzyl({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})ethylamine

• ChemBase ID: 521870
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CC)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2S/c1-3-25(18-21-13-9-6-10-14-21)19-22-17-24-23(29(27,28)4-2)26(22)16-15-20-11-7-5-8-12-20/h5-14,17H,3-4,15-16,18-19H2,1-2H3
• InChIKey: WXNRBSGSQRYMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})ethylamine
• IUPAC Traditional name: benzyl({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl})ethylamine
• Synonyms: N-benzyl-N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3272307
• LogD (pH = 7.4): 4.0438414
• Log P: 4.067821
• Molar Refractivity: 119.201 cm^3
• Polarizability: 46.587948 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: 4.5
• LOG S: -2.53
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8