N-methyl-N-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}oxolan-3-amine

• ChemBase ID: 661812
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C1CCOC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C1COCC1)C)C
• InChI: InChI=1S/C20H29N3O3S/c1-16(2)12-23-19(13-22(3)18-9-10-26-14-18)11-21-20(23)27(24,25)15-17-7-5-4-6-8-17/h4-8,11,16,18H,9-10,12-15H2,1-3H3
• InChIKey: WVVVJBSOCOFQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.611473
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0634239
• LogD (pH = 7.4): 2.477669
• Log P: 2.4866002
• Molar Refractivity: 107.6905 cm^3
• Polarizability: 42.555573 Å^3
• Polar Surface Area: 64.43 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: 2.66
• LOG S: -1.28
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7