2-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazolidine

• ChemBase ID: 461957
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1OCCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCO1
• InChI: InChI=1S/C16H27N3O4S/c1-22-10-5-9-19-14(13-18-8-4-11-23-18)12-17-16(19)24(20,21)15-6-2-3-7-15/h12,15H,2-11,13H2,1H3
• InChIKey: QAGGBWMGYKDUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazolidine
• IUPAC Traditional name: 2-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-1,2-oxazolidine
• Synonyms: 2-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}isoxazolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6379723
• LogD (pH = 7.4): 0.63797265
• Log P: 0.63797265
• Molar Refractivity: 91.8113 cm^3
• Polarizability: 36.665806 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -0.36
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7