4-[(dimethylamino)methyl]-1-(quinoxalin-2-yl)azepan-4-ol

• ChemBase ID: 703518
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1c(N2CCC(CN(C)C)(O)CCC2)cnc2c1cccc2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)13-17(22)8-5-10-21(11-9-17)16-12-18-14-6-3-4-7-15(14)19-16/h3-4,6-7,12,22H,5,8-11,13H2,1-2H3
• InChIKey: HEIMSGVMBLDQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(quinoxalin-2-yl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(quinoxalin-2-yl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-(2-quinoxalinyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5951724
• LogD (pH = 7.4): -0.27600345
• Log P: 1.7794152
• Molar Refractivity: 88.4701 cm^3
• Polarizability: 35.19925 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -0.89
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3