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

• ChemBase ID: 338757
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CCO)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: OCCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CCOC)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O4S/c1-30-14-15-31(28,29)23-24-16-22(26(23)18-21-10-6-3-7-11-21)19-25(12-13-27)17-20-8-4-2-5-9-20/h2-11,16,27H,12-15,17-19H2,1H3
• InChIKey: JLAPJNMIAWOWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590519
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9127104
• LogD (pH = 7.4): 2.3197758
• Log P: 2.3284662
• Molar Refractivity: 121.871 cm^3
• Polarizability: 47.97324 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.7
• LOG S: -1.23
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 11