2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide

• ChemBase ID: 792914
• Molecular Formular: C16H20FN3O4
• Molecular Mass: 337.3461032
• Monoisotopic Mass: 337.14378436
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1C(=O)CCNC1=O)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN3O4/c1-24-9-8-19(10-12-4-2-3-5-13(12)17)15(22)11-20-14(21)6-7-18-16(20)23/h2-5H,6-11H2,1H3,(H,18,23)
• InChIKey: FNFJOASEIMZGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
• Synonyms: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-fluorobenzyl)-N-(2-methoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.817895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.050939314
• LogD (pH = 7.4): -0.050940935
• Log P: -0.050939295
• Molar Refractivity: 84.2149 cm^3
• Polarizability: 32.134853 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.4
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7