2-(1H-imidazol-2-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide

• ChemBase ID: 778358
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(c2ncc[nH]2)cccc1)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-8-9-24-12(11-20)10-19-16(21)14-5-3-2-4-13(14)15-17-6-7-18-15/h2-7,12H,8-11H2,1H3,(H,17,18)(H,19,21)
• InChIKey: UJLMDNWBWPDSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0304977
• LogD (pH = 7.4): -0.48327816
• Log P: -0.4642933
• Molar Refractivity: 102.7255 cm^3
• Polarizability: 36.625282 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.51
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4