methyl 2-[2-oxo-4-(quinoxaline-2-carbonyl)piperazin-1-yl]acetate

• ChemBase ID: 734488
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(C(=O)N2CC(=O)N(CC(=O)OC)CC2)nc2c(nc1)cccc2
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H16N4O4/c1-24-15(22)10-19-6-7-20(9-14(19)21)16(23)13-8-17-11-4-2-3-5-12(11)18-13/h2-5,8H,6-7,9-10H2,1H3
• InChIKey: PTVFTZSVSZBCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-oxo-4-(quinoxaline-2-carbonyl)piperazin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[2-oxo-4-(quinoxaline-2-carbonyl)piperazin-1-yl]acetate
• Synonyms: methyl [2-oxo-4-(2-quinoxalinylcarbonyl)-1-piperazinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.346203
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44633606
• LogD (pH = 7.4): -0.44633368
• Log P: -0.44633362
• Molar Refractivity: 82.5351 cm^3
• Polarizability: 33.075058 Å^3
• Polar Surface Area: 92.7 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: 1.15
• LOG S: -0.56
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3