1-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 343563
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: C1(=O)N(c2c(c3nc(no3)C3COCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O4/c21-13-5-7-20(16(22)17-13)12-4-2-1-3-11(12)15-18-14(19-24-15)10-6-8-23-9-10/h1-4,10H,5-9H2,(H,17,21,22)
• InChIKey: WEDSYJPYDQNDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• Synonyms: 1-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.203069
• LogD (pH = 7.4): 1.2029887
• Log P: 1.20307
• Molar Refractivity: 94.7576 cm^3
• Polarizability: 32.09668 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.01
• LOG S: -2.04
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 3