ethyl 2-(4-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}morpholin-3-yl)acetate

• ChemBase ID: 479399
• Molecular Formular: C18H31N3O5S
• Molecular Mass: 401.52084
• Monoisotopic Mass: 401.19844211
• SMILES: c1(n(c(cn1)CN1C(CC(=O)OCC)COCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCOCC1CC(=O)OCC
• InChI: InChI=1S/C18H31N3O5S/c1-4-7-8-21-16(12-19-18(21)27(23,24)6-3)13-20-9-10-25-14-15(20)11-17(22)26-5-2/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: RKANAZURCQMKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}morpholin-3-yl)acetate
• Synonyms: ethyl (4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-morpholinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793205
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3526725
• LogD (pH = 7.4): 1.3562237
• Log P: 1.3562691
• Molar Refractivity: 103.3922 cm^3
• Polarizability: 41.16202 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.4
• LOG S: -0.82
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6