N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinoxaline-5-carboxamide

• ChemBase ID: 865199
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c2nccnc2ccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H17N5O2/c1-14-7-8-16(13-25-14)28-21-15(4-3-9-24-21)12-26-20(27)17-5-2-6-18-19(17)23-11-10-22-18/h2-11,13H,12H2,1H3,(H,26,27)
• InChIKey: BBPTULDJQVHOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinoxaline-5-carboxamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinoxaline-5-carboxamide
• Synonyms: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.397083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7516493
• LogD (pH = 7.4): 1.8865877
• Log P: 1.8886379
• Molar Refractivity: 102.8701 cm^3
• Polarizability: 40.62503 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.89 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -5.25