{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase ID: 420072
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(n(c(cn1)CN(C(c1c(OC)cccc1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COc1ccccc1C(N(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC)C)C
• InChI: InChI=1S/C23H29N3O3S/c1-5-30(27,28)23-24-15-20(26(23)16-19-11-7-6-8-12-19)17-25(3)18(2)21-13-9-10-14-22(21)29-4/h6-15,18H,5,16-17H2,1-4H3
• InChIKey: NAIHBRFRULGRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• Synonyms: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(2-methoxyphenyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3999965
• LogD (pH = 7.4): 3.6763017
• Log P: 3.6812556
• Molar Refractivity: 120.5794 cm^3
• Polarizability: 47.333317 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -2.51
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7