N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 489520
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(n(c2c1cc(CNC(=O)c1cc3nc(c(nc3cc1)C)C)cc2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H21N5O/c1-12-13(2)24-18-10-16(6-7-17(18)23-12)21(27)22-11-15-5-8-20-19(9-15)25-14(3)26(20)4/h5-10H,11H2,1-4H3,(H,22,27)
• InChIKey: QNUDLOLXFJCEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3345172
• LogD (pH = 7.4): 1.9716535
• Log P: 1.9936072
• Molar Refractivity: 103.469 cm^3
• Polarizability: 41.719303 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -5.29
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3