2,3-dimethyl-N-(thiolan-3-yl)quinoxaline-6-carboxamide

• ChemBase ID: 529641
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC1CCSC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC1CSCC1
• InChI: InChI=1S/C15H17N3OS/c1-9-10(2)17-14-7-11(3-4-13(14)16-9)15(19)18-12-5-6-20-8-12/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: SUDWLKKWQGGMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-(thiolan-3-yl)quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-(thiolan-3-yl)quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-(tetrahydro-3-thienyl)-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2728512
• LogD (pH = 7.4): 1.2729272
• Log P: 1.2729281
• Molar Refractivity: 80.3502 cm^3
• Polarizability: 32.115593 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.65
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2