benzyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 355185
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O3S/c1-17(2)10-13-27(24,25)20-21-14-19(23(20)11-12-26-4)16-22(3)15-18-8-6-5-7-9-18/h5-9,14,17H,10-13,15-16H2,1-4H3
• InChIKey: SRZDTSRFNLIHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3726242
• LogD (pH = 7.4): 2.8920383
• Log P: 2.9050133
• Molar Refractivity: 109.8019 cm^3
• Polarizability: 43.28215 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.12
• LOG S: -1.56
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9