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

• ChemBase ID: 637851
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1OCCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCCCO1)C
• InChI: InChI=1S/C19H27N3O3S/c1-16(2)13-22-18(14-21-10-6-7-11-25-21)12-20-19(22)26(23,24)15-17-8-4-3-5-9-17/h3-5,8-9,12,16H,6-7,10-11,13-15H2,1-2H3
• InChIKey: NXCKRXVPPXJPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}-1,2-oxazinane
• Synonyms: 2-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.162794
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.604236
• LogD (pH = 7.4): 2.6042364
• Log P: 2.6042364
• Molar Refractivity: 102.5736 cm^3
• Polarizability: 40.715946 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -1.33
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6