5-{4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 735626
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2noc3c2cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-21-17(24)10-13(12-19-21)22-6-8-23(9-7-22)18(25)11-15-14-4-2-3-5-16(14)26-20-15/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: YEBMZYSYWRCUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-[4-(1,2-benzisoxazol-3-ylacetyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27995288
• LogD (pH = 7.4): 0.27995375
• Log P: 0.27995375
• Molar Refractivity: 96.9927 cm^3
• Polarizability: 36.688404 Å^3
• Polar Surface Area: 82.25 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: 0.89
• LOG S: -2.54
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 3