1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 865028
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-17-7-2-4-9-19(17)24-11-6-12-25(14-13-24)22(28)16-26-20-10-5-3-8-18(20)23-15-21(26)27/h2-5,7-10,15H,6,11-14,16H2,1H3
• InChIKey: IXZOPNDJGRWPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}quinoxalin-2-one
• Synonyms: 1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25482
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.428727
• LogD (pH = 7.4): 2.5538003
• Log P: 2.5556529
• Molar Refractivity: 111.7362 cm^3
• Polarizability: 41.05456 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -4.12
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3