N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 692045
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCN1c3c(CC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c1-14-15(2)24-19-13-17(7-8-18(19)23-14)21(26)22-10-12-25-11-9-16-5-3-4-6-20(16)25/h3-8,13H,9-12H2,1-2H3,(H,22,26)
• InChIKey: AVNLCLMPOOAAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5783904
• LogD (pH = 7.4): 2.5856943
• Log P: 2.5857882
• Molar Refractivity: 102.4357 cm^3
• Polarizability: 39.725212 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: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.17
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4