3-phenyl-1-{3-[(quinoxalin-2-yl)amino]azepan-1-yl}propan-1-one

• ChemBase ID: 386534
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1(C(=O)CCc2ccccc2)CC(Nc2nc3c(nc2)cccc3)CCCC1
• Canonical SMILES: O=C(N1CCCCC(C1)Nc1cnc2c(n1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(14-13-18-8-2-1-3-9-18)27-15-7-6-10-19(17-27)25-22-16-24-20-11-4-5-12-21(20)26-22/h1-5,8-9,11-12,16,19H,6-7,10,13-15,17H2,(H,25,26)
• InChIKey: IPIRORUAFWGZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{3-[(quinoxalin-2-yl)amino]azepan-1-yl}propan-1-one
• IUPAC Traditional name: 3-phenyl-1-[3-(quinoxalin-2-ylamino)azepan-1-yl]propan-1-one
• Synonyms: N-[1-(3-phenylpropanoyl)azepan-3-yl]quinoxalin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.163403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7997625
• LogD (pH = 7.4): 3.8008802
• Log P: 3.8008945
• Molar Refractivity: 111.3831 cm^3
• Polarizability: 43.87289 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.21
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5