methyl[(5-methylfuran-2-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 489460
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1oc(cc1)C)C)CC(C)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H29N3O3S/c1-17(2)13-25-20(14-24(4)15-21-11-10-18(3)28-21)12-23-22(25)29(26,27)16-19-8-6-5-7-9-19/h5-12,17H,13-16H2,1-4H3
• InChIKey: OKVSBKNXLMVTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methylfuran-2-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[(5-methylfuran-2-yl)methyl]{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• Synonyms: 1-[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.611473
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.340528
• LogD (pH = 7.4): 3.5658717
• Log P: 3.569655
• Molar Refractivity: 116.2336 cm^3
• Polarizability: 45.286312 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -2.77
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 8