6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 405536
• Molecular Formular: C17H13FN4O4
• Molecular Mass: 356.3079232
• Monoisotopic Mass: 356.09208314
• SMILES: c12c(noc2CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1)c1c(F)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H13FN4O4/c18-11-4-2-1-3-9(11)15-10-8-22(6-5-13(10)26-21-15)16(24)12-7-14(23)20-17(25)19-12/h1-4,7H,5-6,8H2,(H2,19,20,23,25)
• InChIKey: OWADIHHZABWEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40852025
• LogD (pH = 7.4): 0.39246237
• Log P: 0.4087293
• Molar Refractivity: 89.2229 cm^3
• Polarizability: 33.702377 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.37
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 2