2-({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase ID: 336157
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(n(c(cn1)CN(CC(c1ccccc1)O)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C23H29N3O3S/c1-3-30(28,29)23-24-16-21(26(23)15-14-19-10-6-4-7-11-19)17-25(2)18-22(27)20-12-8-5-9-13-20/h4-13,16,22,27H,3,14-15,17-18H2,1-2H3
• InChIKey: WMWIGYXKOCTHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• Synonyms: 2-[{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.41459
• LogD (pH = 7.4): 3.0612214
• Log P: 3.080678
• Molar Refractivity: 120.4149 cm^3
• Polarizability: 47.198467 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.26
• LOG S: -4.08
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9