3-({[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 678429
• Molecular Formular: C18H27N3O5S
• Molecular Mass: 397.48908
• Monoisotopic Mass: 397.16714198
• SMILES: c1(n(c(cn1)CN(CC(O)CO)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CC(CO)O)C
• InChI: InChI=1S/C18H27N3O5S/c1-20(13-17(23)14-22)12-16-10-19-18(27(24,25)9-8-26-2)21(16)11-15-6-4-3-5-7-15/h3-7,10,17,22-23H,8-9,11-14H2,1-2H3
• InChIKey: RGGZHXCOYDBEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997434
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3787078
• LogD (pH = 7.4): -0.0331308
• Log P: -0.026341831
• Molar Refractivity: 103.2209 cm^3
• Polarizability: 40.8892 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.88
• LOG S: -0.74
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 10