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

• ChemBase ID: 743477
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(22)21-9-10-25-17(13-21)12-20-18(23)16-6-4-5-15(11-16)7-8-19(2,3)24/h4-6,11,17,24H,7-10,12-13H2,1-3H3,(H,20,23)
• InChIKey: BMUVEZLOOUYUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetylmorpholin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(4-acetylmorpholin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(4-acetyl-2-morpholinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8639345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79739916
• LogD (pH = 7.4): 0.79739946
• Log P: 0.79739946
• Molar Refractivity: 96.297 cm^3
• Polarizability: 36.993355 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.48
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6