{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase ID: 795405
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: c1(n(c(cn1)CN(Cc1oc(cc1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O3S/c1-4-29(26,27)22-23-15-20(16-24(3)17-21-13-12-18(2)28-21)25(22)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3
• InChIKey: DJLKBSPFNURLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1852727
• LogD (pH = 7.4): 3.4115853
• Log P: 3.4153895
• Molar Refractivity: 116.594 cm^3
• Polarizability: 45.21384 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.02
• LOG S: -3.06
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 9