N-(2-fluorophenyl)-2-{4-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]morpholin-3-yl}acetamide

• ChemBase ID: 711231
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: C(=O)(C(=O)N1C(CC(=O)Nc2c(F)cccc2)COCC1)c1n(ccc1)C
• Canonical SMILES: O=C(Nc1ccccc1F)CC1COCCN1C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H20FN3O4/c1-22-8-4-7-16(22)18(25)19(26)23-9-10-27-12-13(23)11-17(24)21-15-6-3-2-5-14(15)20/h2-8,13H,9-12H2,1H3,(H,21,24)
• InChIKey: BKPBBABJACXZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-{4-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-{4-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]morpholin-3-yl}acetamide
• Synonyms: N-(2-fluorophenyl)-2-{4-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.927935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4877247
• LogD (pH = 7.4): 1.4877125
• Log P: 1.4877248
• Molar Refractivity: 97.4267 cm^3
• Polarizability: 36.30977 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.66
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5