N-[(2-chloropyridin-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase ID: 507516
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1cccnc1Cl
• InChI: InChI=1S/C18H17ClN4O/c1-11-12(2)22-16-9-13(6-7-15(16)21-11)18(24)23(3)10-14-5-4-8-20-17(14)19/h4-9H,10H2,1-3H3
• InChIKey: GKKQDRKYLZIFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• Synonyms: N-[(2-chloro-3-pyridinyl)methyl]-N,2,3-trimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.190747
• LogD (pH = 7.4): 2.1908326
• Log P: 2.1908336
• Molar Refractivity: 93.827 cm^3
• Polarizability: 36.719307 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.92
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3