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

• ChemBase ID: 383412
• Molecular Formular: C18H24ClN3O3S
• Molecular Mass: 397.91946
• Monoisotopic Mass: 397.12269032
• SMILES: c1(n(c(cn1)CN(Cc1c(Cl)cccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O3S/c1-21(11-14-6-3-4-8-17(14)19)12-15-10-20-18(26(2,23)24)22(15)13-16-7-5-9-25-16/h3-4,6,8,10,16H,5,7,9,11-13H2,1-2H3
• InChIKey: NZHRYRRDPKWBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.310139
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1237614
• LogD (pH = 7.4): 2.2102926
• Log P: 2.2115152
• Molar Refractivity: 103.4787 cm^3
• Polarizability: 40.774612 Å^3
• Polar Surface Area: 64.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 2.31
• LOG S: -0.75
• Polar Surface Area: 64.43 Å^2