methyl 2-({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate

• ChemBase ID: 593414
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: c1(n(c(cn1)CN(CC(=O)OC)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COC(=O)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C18H25N3O4S/c1-4-26(23,24)18-19-12-16(13-20(2)14-17(22)25-3)21(18)11-10-15-8-6-5-7-9-15/h5-9,12H,4,10-11,13-14H2,1-3H3
• InChIKey: VXFZSOVNOIRSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate
• IUPAC Traditional name: methyl 2-({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)amino)acetate
• Synonyms: methyl N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.60538
• LogD (pH = 7.4): 1.6103534
• Log P: 1.6104171
• Molar Refractivity: 100.6935 cm^3
• Polarizability: 39.623245 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.26
• LOG S: -0.97
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 8