benzyl({[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 493259
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C22H33N3O3S/c1-24(16-19-9-5-3-6-10-19)17-21-15-23-22(25(21)13-14-28-2)29(26,27)18-20-11-7-4-8-12-20/h3,5-6,9-10,15,20H,4,7-8,11-14,16-18H2,1-2H3
• InChIKey: URQXMSDMVZGDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: benzyl({[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• Synonyms: N-benzyl-1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8760762
• LogD (pH = 7.4): 3.395407
• Log P: 3.4083784
• Molar Refractivity: 117.1247 cm^3
• Polarizability: 46.236435 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.78
• LOG S: -2.11
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9