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

• ChemBase ID: 625993
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: c1(n(c(cn1)CN(CCOC)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CCOC)C
• InChI: InChI=1S/C18H27N3O4S/c1-20(9-10-24-2)15-17-13-19-18(26(22,23)12-11-25-3)21(17)14-16-7-5-4-6-8-16/h4-8,13H,9-12,14-15H2,1-3H3
• InChIKey: MNKJTFKRZFAICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8140117
• LogD (pH = 7.4): 1.23786
• Log P: 1.2471197
• Molar Refractivity: 102.0096 cm^3
• Polarizability: 40.312447 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.61
• LOG S: -0.03
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9