4-{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}thiomorpholine

• ChemBase ID: 578667
• Molecular Formular: C17H29N3O3S2
• Molecular Mass: 387.56046
• Monoisotopic Mass: 387.1650338
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN1CCSCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN1CCSCC1)C
• InChI: InChI=1S/C17H29N3O3S2/c1-14(2)11-20-15(12-19-5-8-24-9-6-19)10-18-17(20)25(21,22)13-16-4-3-7-23-16/h10,14,16H,3-9,11-13H2,1-2H3
• InChIKey: MAKVJLGOBDRVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.208725
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5752815
• LogD (pH = 7.4): 1.6397612
• Log P: 1.6406485
• Molar Refractivity: 102.669 cm^3
• Polarizability: 40.84561 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: 2.4
• LOG S: -1.14
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6