1-(2,3-dimethylquinoxaline-6-carbonyl)azepan-4-amine

• ChemBase ID: 856711
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C(=O)(N1CCC(N)CCC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H22N4O/c1-11-12(2)20-16-10-13(5-6-15(16)19-11)17(22)21-8-3-4-14(18)7-9-21/h5-6,10,14H,3-4,7-9,18H2,1-2H3
• InChIKey: CXEKSQZXFULFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylquinoxaline-6-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(2,3-dimethylquinoxaline-6-carbonyl)azepan-4-amine
• Synonyms: 1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.430773
• LogD (pH = 7.4): -1.8873776
• Log P: 0.5883516
• Molar Refractivity: 85.5316 cm^3
• Polarizability: 34.270603 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.83
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 1