1-(3-aminoazepan-1-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 501653
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CC(N)CCCC1)O
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H22N4O2/c18-12-5-3-4-10-21(11-12)16(22)9-8-15-17(23)20-14-7-2-1-6-13(14)19-15/h1-2,6-7,12H,3-5,8-11,18H2,(H,20,23)
• InChIKey: JYHMGEJBSDGDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminoazepan-1-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3-aminoazepan-1-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-[3-(3-aminoazepan-1-yl)-3-oxopropyl]quinoxalin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.088124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6784028
• LogD (pH = 7.4): -0.66874826
• Log P: 1.1453928
• Molar Refractivity: 86.6072 cm^3
• Polarizability: 35.240925 Å^3
• Polar Surface Area: 92.34 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: 1.68
• LOG S: -2.93
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3