{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase ID: 423532
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: c1(n(c(cn1)CN(Cc1c2c(ccc1)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N3O3S/c1-24(14-18-9-5-8-17-7-3-4-11-21(17)18)15-19-13-23-22(29(2,26)27)25(19)16-20-10-6-12-28-20/h3-5,7-9,11,13,20H,6,10,12,14-16H2,1-2H3
• InChIKey: UBMDXCPAJGXECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC Traditional name: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• Synonyms: N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(1-naphthylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310139
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7313821
• LogD (pH = 7.4): 2.5635452
• Log P: 2.5969472
• Molar Refractivity: 115.1241 cm^3
• Polarizability: 46.37232 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.77
• LOG S: -2.34
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6