{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 553941
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(n(c(cn1)CN(CC1OCCCC1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)CC1CCCCO1
• InChI: InChI=1S/C21H31N3O3S/c1-23(17-20-12-6-7-14-27-20)16-19-15-22-21(28(2,25)26)24(19)13-8-11-18-9-4-3-5-10-18/h3-5,9-10,15,20H,6-8,11-14,16-17H2,1-2H3
• InChIKey: QCKLHSKEHYGMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 44.323177 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 19.311296
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.301106
• LogD (pH = 7.4): 2.7742012
• Log P: 2.785269
• Molar Refractivity: 112.6309 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0
• Log P: 3.16
• LOG S: -1.5