3-(3-hydroxy-3-methylbutyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide

• ChemBase ID: 467035
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O5S/c1-18(2,22)8-7-14-5-4-6-15(11-14)17(21)19-12-16-13-20(9-10-25-16)26(3,23)24/h4-6,11,16,22H,7-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: AGUSOSAKVKHWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29243803
• LogD (pH = 7.4): 0.29243824
• Log P: 0.29243827
• Molar Refractivity: 99.898 cm^3
• Polarizability: 39.29518 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.41
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6