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

• ChemBase ID: 470045
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O3/c1-19-8-12-15-11(16-20-12)7-17-13(18)10-5-3-2-4-9(10)6-14-17/h2-6H,7-8H2,1H3
• InChIKey: NTDVEYCRKVRWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3426557
• LogD (pH = 7.4): 1.3426558
• Log P: 1.3426558
• Molar Refractivity: 72.7077 cm^3
• Polarizability: 26.00045 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.15
• LOG S: -2.62
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4