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

• ChemBase ID: 551834
• Molecular Formular: C18H35N3O3S
• Molecular Mass: 373.5538
• Monoisotopic Mass: 373.239913
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CCC(C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CCC(C)C)C
• InChI: InChI=1S/C18H35N3O3S/c1-15(2)7-9-20(5)14-17-13-19-18(21(17)10-11-24-6)25(22,23)12-8-16(3)4/h13,15-16H,7-12,14H2,1-6H3
• InChIKey: XAYFZDYXVOXBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.621525
• LogD (pH = 7.4): 2.7216647
• Log P: 2.7914581
• Molar Refractivity: 103.6115 cm^3
• Polarizability: 41.061886 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.34
• LOG S: -1.69
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9