3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 641032
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H20N6O3/c1-2-24-15(21-22-18(24)27)11-7-9-23(10-8-11)17(26)14-16(25)20-13-6-4-3-5-12(13)19-14/h3-6,11H,2,7-10H2,1H3,(H,20,25)(H,22,27)
• InChIKey: MBAXUKHTQBUHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.387673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1460356
• LogD (pH = 7.4): 1.1456251
• Log P: 1.1460409
• Molar Refractivity: 100.9142 cm^3
• Polarizability: 36.506294 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.92
• Polar Surface Area: 116.74 Å^2
• Rotatable Bonds: 3