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

• ChemBase ID: 816768
• Molecular Formular: C18H25N3O3S2
• Molecular Mass: 395.5394
• Monoisotopic Mass: 395.13373368
• SMILES: c1(n(c(cn1)CN1CCSCC1)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCSCC1
• InChI: InChI=1S/C18H25N3O3S2/c1-24-9-12-26(22,23)18-19-13-17(15-20-7-10-25-11-8-20)21(18)14-16-5-3-2-4-6-16/h2-6,13H,7-12,14-15H2,1H3
• InChIKey: LFDYOADVLQUNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5842178
• LogD (pH = 7.4): 1.6542833
• Log P: 1.6552539
• Molar Refractivity: 106.3262 cm^3
• Polarizability: 41.945564 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -1.05
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7