4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}morpholine

• ChemBase ID: 512621
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: c1(n(c(cn1)CN1CCOCC1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCOCC1
• InChI: InChI=1S/C16H27N3O4S/c1-2-10-24(20,21)16-17-11-14(12-18-5-8-22-9-6-18)19(16)13-15-4-3-7-23-15/h11,15H,2-10,12-13H2,1H3
• InChIKey: UHTDVBOWFYBOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}morpholine
• Synonyms: 4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6929286
• LogD (pH = 7.4): 0.69597745
• Log P: 0.69601643
• Molar Refractivity: 92.3254 cm^3
• Polarizability: 36.665943 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.8
• LOG S: 0.62
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5