N,1-dimethyl-N-(quinoxalin-2-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 579579
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)C1N(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-21-11-7-3-4-10-17(21)18(23)22(2)13-14-12-19-15-8-5-6-9-16(15)20-14/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3
• InChIKey: MTSQDMBMUXIODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-(quinoxalin-2-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-(quinoxalin-2-ylmethyl)azepane-2-carboxamide
• Synonyms: N,1-dimethyl-N-(2-quinoxalinylmethyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61278105
• LogD (pH = 7.4): 1.159248
• Log P: 1.9472309
• Molar Refractivity: 89.6594 cm^3
• Polarizability: 36.493793 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.67
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3