methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(2-phenylethyl)amine

• ChemBase ID: 362904
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCc1ccccc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(CCc1ccccc1)C)C
• InChI: InChI=1S/C21H33N3O2S/c1-17(2)11-14-24-20(15-22-21(24)27(25,26)18(3)4)16-23(5)13-12-19-9-7-6-8-10-19/h6-10,15,17-18H,11-14,16H2,1-5H3
• InChIKey: FLIVXYNUHFAKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(2-phenylethyl)amine
• IUPAC Traditional name: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(2-phenylethyl)amine
• Synonyms: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0325258
• LogD (pH = 7.4): 4.1020217
• Log P: 4.166222
• Molar Refractivity: 112.5978 cm^3
• Polarizability: 44.357197 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.5
• LOG S: -3.0
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8