3-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 582569
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(C(=O)N2N(c3ccccc3)CCCC2C)nc2c([nH]c1=O)cccc2
• Canonical SMILES: CC1CCCN(N1C(=O)c1nc2ccccc2[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-8-7-13-23(15-9-3-2-4-10-15)24(14)20(26)18-19(25)22-17-12-6-5-11-16(17)21-18/h2-6,9-12,14H,7-8,13H2,1H3,(H,22,25)
• InChIKey: WHUUGCBEOVNAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-1H-quinoxalin-2-one
• Synonyms: 3-[(6-methyl-2-phenyltetrahydropyridazin-1(2H)-yl)carbonyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.987527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.576305
• LogD (pH = 7.4): 3.576662
• Log P: 3.5767746
• Molar Refractivity: 112.9141 cm^3
• Polarizability: 37.44471 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.96
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2