4-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase ID: 533574
• Molecular Formular: C13H23N3O3S2
• Molecular Mass: 333.47002
• Monoisotopic Mass: 333.11808361
• SMILES: c1(n(c(cn1)CN1CCSCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCSCC1
• InChI: InChI=1S/C13H23N3O3S2/c1-19-7-3-4-16-12(10-14-13(16)21(2,17)18)11-15-5-8-20-9-6-15/h10H,3-9,11H2,1-2H3
• InChIKey: WHEFFONAJCXBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311266
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23009117
• LogD (pH = 7.4): -0.16238394
• Log P: -0.1614487
• Molar Refractivity: 87.0756 cm^3
• Polarizability: 34.226498 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.31
• LOG S: 0.12
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5