3-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 750034
• Molecular Formular: C20H17FN4O3
• Molecular Mass: 380.3723832
• Monoisotopic Mass: 380.12846864
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H17FN4O3/c21-14-7-5-13(6-8-14)18-19(27)22-9-10-25(18)17(26)11-24-12-23-16-4-2-1-3-15(16)20(24)28/h1-8,12,18H,9-11H2,(H,22,27)
• InChIKey: YUXYFMSZFCLURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}quinazolin-4-one
• Synonyms: 3-{2-[2-(4-fluorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.816268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86799437
• LogD (pH = 7.4): 0.869118
• Log P: 0.86913383
• Molar Refractivity: 100.9051 cm^3
• Polarizability: 37.0514 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.56
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3