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

• ChemBase ID: 549514
• Molecular Formular: C19H34N4O4S
• Molecular Mass: 414.56266
• Monoisotopic Mass: 414.23007659
• SMILES: c1(n(c(cn1)CN(CCN1CCOCC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C19H34N4O4S/c1-3-13-28(24,25)19-20-14-17(23(19)16-18-5-4-10-27-18)15-21(2)6-7-22-8-11-26-12-9-22/h14,18H,3-13,15-16H2,1-2H3
• InChIKey: MEZGSCXFKRMFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.024248308
• LogD (pH = 7.4): 0.69080144
• Log P: 0.71466094
• Molar Refractivity: 110.3445 cm^3
• Polarizability: 43.696037 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.32
• LOG S: 1.38
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8