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

• ChemBase ID: 499709
• Molecular Formular: C18H15F3N4O3
• Molecular Mass: 392.3319096
• Monoisotopic Mass: 392.10962502
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-25(6-5-14(13)28-24-15)8-11-7-22-17(27)23-16(11)26/h1-4,7H,5-6,8-9H2,(H2,22,23,26,27)
• InChIKey: CPBLZMVIRUZNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.324979
• LogD (pH = 7.4): 1.323198
• Log P: 1.6993657
• Molar Refractivity: 93.9179 cm^3
• Polarizability: 35.30694 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.97
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3