{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine

• ChemBase ID: 657969
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1ccco1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-28(25,26)21-22-15-19(16-23(2)17-20-12-8-14-27-20)24(21)13-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,14-15H,3,7,11,13,16-17H2,1-2H3
• InChIKey: BIDWIKLWYNKNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-(2-furylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0157394
• LogD (pH = 7.4): 3.2126398
• Log P: 3.2158282
• Molar Refractivity: 111.4443 cm^3
• Polarizability: 43.449303 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: 3.52
• LOG S: -2.26
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 9