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

• ChemBase ID: 584625
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(N2CCN(C(=O)Cc3noc4c3cccc4)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C17H17N5O3/c23-15(11-13-12-3-1-2-4-14(12)25-20-13)21-7-9-22(10-8-21)16-17(24)19-6-5-18-16/h1-6H,7-11H2,(H,19,24)
• InChIKey: LTSICWUUVHKBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-[4-(1,2-benzisoxazol-3-ylacetyl)piperazin-1-yl]pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04325394
• LogD (pH = 7.4): 0.043160114
• Log P: 0.043496206
• Molar Refractivity: 89.9744 cm^3
• Polarizability: 34.85242 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3