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

• ChemBase ID: 857771
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC1OCCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CC1CCCCO1)C)C
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)14-25-20(15-24(3)16-21-11-7-8-12-28-21)13-23-22(25)29(26,27)17-19-9-5-4-6-10-19/h4-6,9-10,13,18,21H,7-8,11-12,14-17H2,1-3H3
• InChIKey: CHOJHMPDZUQMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.611477
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.966958
• LogD (pH = 7.4): 3.4375603
• Log P: 3.4485314
• Molar Refractivity: 116.9361 cm^3
• Polarizability: 46.235977 Å^3
• Polar Surface Area: 64.43 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: 3.71
• LOG S: -2.21
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8