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

• ChemBase ID: 711113
• Molecular Formular: C21H33N3O4S
• Molecular Mass: 423.56942
• Monoisotopic Mass: 423.21917755
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H33N3O4S/c1-17-9-10-20(28-17)15-23(2)14-19-13-22-21(24(19)11-12-27-3)29(25,26)16-18-7-5-4-6-8-18/h9-10,13,18H,4-8,11-12,14-16H2,1-3H3
• InChIKey: YCBFYIOARYLCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• Synonyms: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4394507
• LogD (pH = 7.4): 2.6644113
• Log P: 2.6681864
• Molar Refractivity: 114.6653 cm^3
• Polarizability: 44.89142 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.46
• LOG S: -2.27
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 9