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

• ChemBase ID: 540542
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: c1(n(c(cn1)CN(C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-18(2)13-15-11-17-16(23(20,21)10-9-22-3)19(15)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: VETTZAPKEMZDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7019409
• LogD (pH = 7.4): 1.2784566
• Log P: 1.2940952
• Molar Refractivity: 90.9661 cm^3
• Polarizability: 35.92704 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: 1.5
• LOG S: 0.06
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6