2-({[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase ID: 693192
• Molecular Formular: C22H29N3O3S2
• Molecular Mass: 447.61396
• Monoisotopic Mass: 447.1650338
• SMILES: c1(n(c(cn1)CN(Cc1sccc1)CCO)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC)Cc1cccs1
• InChI: InChI=1S/C22H29N3O3S2/c1-2-30(27,28)22-23-16-20(17-24(13-14-26)18-21-11-7-15-29-21)25(22)12-6-10-19-8-4-3-5-9-19/h3-5,7-9,11,15-16,26H,2,6,10,12-14,17-18H2,1H3
• InChIKey: RWZNWQWKXHEFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• Synonyms: 2-[{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0072126
• LogD (pH = 7.4): 3.3710365
• Log P: 3.378361
• Molar Refractivity: 122.2356 cm^3
• Polarizability: 47.70601 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -2.5
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 11