N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 688226
• Molecular Formular: C12H9N5O5
• Molecular Mass: 303.23036
• Monoisotopic Mass: 303.06036841
• SMILES: n1c(onc1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1occc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H9N5O5/c18-9-4-6(14-12(20)16-9)10(19)13-5-8-15-11(22-17-8)7-2-1-3-21-7/h1-4H,5H2,(H,13,19)(H2,14,16,18,20)
• InChIKey: NRTSRVFGDRYNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 146.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 3
• Log P: -1.05
• LOG S: -1.82

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.817723
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.47118533
• LogD (pH = 7.4): -0.4871239
• Log P: -0.47097805
• Molar Refractivity: 82.2254 cm^3
• Polarizability: 26.57604 Å^3
• Polar Surface Area: 139.36 Å^2