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

• ChemBase ID: 380265
• Molecular Formular: C23H35N3O3S
• Molecular Mass: 433.6073
• Monoisotopic Mass: 433.239913
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(Cc1ccccc1)CCO)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(Cc1ccccc1)CCO
• InChI: InChI=1S/C23H35N3O3S/c1-2-3-14-26-21(19-25(15-16-27)18-20-10-6-4-7-11-20)17-24-23(26)30(28,29)22-12-8-5-9-13-22/h4,6-7,10-11,17,22,27H,2-3,5,8-9,12-16,18-19H2,1H3
• InChIKey: OHCTXWLJVOIJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5062342
• LogD (pH = 7.4): 3.9174967
• Log P: 3.9263275
• Molar Refractivity: 121.4333 cm^3
• Polarizability: 48.004932 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.39
• LOG S: -2.03
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9