2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 442738
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H14N4O3/c20-15-11-5-2-1-4-10(11)8-16-19(15)9-13-17-14(22-18-13)12-6-3-7-21-12/h1-2,4-5,8,12H,3,6-7,9H2
• InChIKey: YYBBACJJDGJDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}phthalazin-1-one
• Synonyms: 2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8924409
• LogD (pH = 7.4): 1.8924409
• Log P: 1.8924409
• Molar Refractivity: 79.994 cm^3
• Polarizability: 28.942638 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.02
• LOG S: -2.67
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3