N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 657853
• Molecular Formular: C18H14FN3O4
• Molecular Mass: 355.3198632
• Monoisotopic Mass: 355.09683416
• SMILES: c1([nH]c(=O)cc(n1)CCNC(=O)C(=O)c1occc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(CCNC(=O)C(=O)c2ccco2)cc(=O)[nH]1
• InChI: InChI=1S/C18H14FN3O4/c19-12-4-1-3-11(9-12)17-21-13(10-15(23)22-17)6-7-20-18(25)16(24)14-5-2-8-26-14/h1-5,8-10H,6-7H2,(H,20,25)(H,21,22,23)
• InChIKey: SKBBPEVDFRKNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-{2-[2-(3-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]ethyl}-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-{2-[2-(3-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.809491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1887698
• LogD (pH = 7.4): 1.1742882
• Log P: 1.1889596
• Molar Refractivity: 91.569 cm^3
• Polarizability: 33.52524 Å^3
• Polar Surface Area: 100.77 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: 1.04
• LOG S: -2.68
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 6