4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase ID: 550130
• Molecular Formular: C19H27N3O2S2
• Molecular Mass: 393.56658
• Monoisotopic Mass: 393.15446912
• SMILES: c1(n(c(cn1)CN1CCSCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCSCC1
• InChI: InChI=1S/C19H27N3O2S2/c1-2-26(23,24)19-20-15-18(16-21-11-13-25-14-12-21)22(19)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,2,6,9-14,16H2,1H3
• InChIKey: KKOIBWHLEUPVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.723765
• LogD (pH = 7.4): 2.7913342
• Log P: 2.7922673
• Molar Refractivity: 109.8009 cm^3
• Polarizability: 43.00772 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -2.34
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7