4-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase ID: 357843
• Molecular Formular: C19H27N3O2S2
• Molecular Mass: 393.56658
• Monoisotopic Mass: 393.15446912
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CCSCC1)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCSCC1)C
• InChI: InChI=1S/C19H27N3O2S2/c1-16(2)15-26(23,24)19-20-12-18(14-21-8-10-25-11-9-21)22(19)13-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13-15H2,1-2H3
• InChIKey: GUXOVNKBMLRVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8753905
• LogD (pH = 7.4): 2.9455605
• Log P: 2.9465325
• Molar Refractivity: 109.4405 cm^3
• Polarizability: 43.08304 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -1.87
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6