5-methyl-1-(3-methylphenyl)-4-(quinoxaline-5-carbonyl)piperazin-2-one

• ChemBase ID: 573753
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: N1(C(=O)c2c3nccnc3ccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H20N4O2/c1-14-5-3-6-16(11-14)25-12-15(2)24(13-19(25)26)21(27)17-7-4-8-18-20(17)23-10-9-22-18/h3-11,15H,12-13H2,1-2H3
• InChIKey: MPVLRXNAMHTBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-methylphenyl)-4-(quinoxaline-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 5-methyl-1-(3-methylphenyl)-4-(quinoxaline-5-carbonyl)piperazin-2-one
• Synonyms: 5-methyl-1-(3-methylphenyl)-4-(5-quinoxalinylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279861
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.13189
• LogD (pH = 7.4): 2.1318934
• Log P: 2.1318936
• Molar Refractivity: 101.291 cm^3
• Polarizability: 39.928078 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2