2-[benzyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol

• ChemBase ID: 466903
• Molecular Formular: C21H31N3O4S
• Molecular Mass: 421.55354
• Monoisotopic Mass: 421.20352749
• SMILES: c1(n(c(cn1)CN(Cc1ccccc1)CCO)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: OCCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CCC)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O4S/c1-2-13-29(26,27)21-22-14-19(24(21)17-20-9-6-12-28-20)16-23(10-11-25)15-18-7-4-3-5-8-18/h3-5,7-8,14,20,25H,2,6,9-13,15-17H2,1H3
• InChIKey: YLKZTGRLGDJPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})amino]ethanol
• Synonyms: 2-(benzyl{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.530213
• LogD (pH = 7.4): 1.9401034
• Log P: 1.948888
• Molar Refractivity: 114.1558 cm^3
• Polarizability: 45.028595 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.08
• LOG S: -0.97
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9