2-(oxolan-2-ylmethyl)-5-(4H-1,2,4-triazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 729055
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: N1(C(=O)c2c(C1=O)ccc(n1cnnc1)c2)CC1OCCC1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=O)c2c1cc(cc2)n1cnnc1
• InChI: InChI=1S/C15H14N4O3/c20-14-12-4-3-10(18-8-16-17-9-18)6-13(12)15(21)19(14)7-11-2-1-5-22-11/h3-4,6,8-9,11H,1-2,5,7H2
• InChIKey: IRGXWCVAMDZTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-5-(4H-1,2,4-triazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-5-(1,2,4-triazol-4-yl)isoindole-1,3-dione
• Synonyms: 2-(tetrahydrofuran-2-ylmethyl)-5-(4H-1,2,4-triazol-4-yl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1382652
• LogD (pH = 7.4): 0.13839926
• Log P: 0.13840096
• Molar Refractivity: 90.6308 cm^3
• Polarizability: 29.560745 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -2.95
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3