N-[(2-chlorophenyl)methyl]-N-(propan-2-yl)quinoxaline-2-carboxamide

• ChemBase ID: 781794
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C(C)C)nc2c(nc1)cccc2
• Canonical SMILES: CC(N(C(=O)c1cnc2c(n1)cccc2)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H18ClN3O/c1-13(2)23(12-14-7-3-4-8-15(14)20)19(24)18-11-21-16-9-5-6-10-17(16)22-18/h3-11,13H,12H2,1-2H3
• InChIKey: JIPJGDYNBKKARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(propan-2-yl)quinoxaline-2-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-isopropylquinoxaline-2-carboxamide
• Synonyms: N-(2-chlorobenzyl)-N-isopropylquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0848193
• LogD (pH = 7.4): 4.0848217
• Log P: 4.0848217
• Molar Refractivity: 94.535 cm^3
• Polarizability: 37.723316 Å^3
• Polar Surface Area: 46.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -5.0
• Polar Surface Area: 46.09 Å^2