({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(furan-2-ylmethyl)(prop-2-yn-1-yl)amine

• ChemBase ID: 608236
• Molecular Formular: C20H20FN3O3S
• Molecular Mass: 401.4545032
• Monoisotopic Mass: 401.12094074
• SMILES: c1(n(c(cn1)CN(Cc1occc1)CC#C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: C#CCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C20H20FN3O3S/c1-3-10-23(15-18-8-6-11-27-18)14-17-12-22-20(28(2,25)26)24(17)13-16-7-4-5-9-19(16)21/h1,4-9,11-12H,10,13-15H2,2H3
• InChIKey: OXQRZIXLQLFXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(furan-2-ylmethyl)prop-2-yn-1-ylamine
• Synonyms: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.308872
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3073256
• LogD (pH = 7.4): 2.3438993
• Log P: 2.344386
• Molar Refractivity: 105.2193 cm^3
• Polarizability: 40.29105 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.03
• LOG S: -2.11
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 8