5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 734915
• Molecular Formular: C18H16F2N4O3
• Molecular Mass: 374.3414464
• Monoisotopic Mass: 374.11904683
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H16F2N4O3/c1-9-11(17(25)22-18(26)21-9)7-24-5-4-15-12(8-24)16(23-27-15)10-2-3-13(19)14(20)6-10/h2-3,6H,4-5,7-8H2,1H3,(H2,21,22,25,26)
• InChIKey: ALVKTJRRTDAYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74741644
• LogD (pH = 7.4): 0.91439766
• Log P: 1.3089938
• Molar Refractivity: 94.1961 cm^3
• Polarizability: 35.43782 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.4
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3