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

• ChemBase ID: 545764
• Molecular Formular: C20H35N3O4S
• Molecular Mass: 413.5746
• Monoisotopic Mass: 413.23482762
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C20H35N3O4S/c1-3-13-28(24,25)20-21-14-18(23(20)16-19-5-4-10-27-19)15-22(2)9-6-17-7-11-26-12-8-17/h14,17,19H,3-13,15-16H2,1-2H3
• InChIKey: HYVARAAILSIRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.534248
• LogD (pH = 7.4): 1.6333268
• Log P: 1.7029186
• Molar Refractivity: 111.2224 cm^3
• Polarizability: 44.00221 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.66
• LOG S: -0.9
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8