2,3-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase ID: 749590
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCN1Cc3c(CC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-15-16(2)25-21-13-18(7-8-20(21)24-15)22(27)23-10-12-26-11-9-17-5-3-4-6-19(17)14-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: OPJOTGJPOSQLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40881538
• LogD (pH = 7.4): 2.0540154
• Log P: 2.4191413
• Molar Refractivity: 106.5498 cm^3
• Polarizability: 41.963837 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.03
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4