N-[(2-chlorophenyl)methyl]-N-(propan-2-yl)quinoxaline-6-carboxamide

• ChemBase ID: 849991
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)C(C)C)c1cc2nccnc2cc1
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)nccn2)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H18ClN3O/c1-13(2)23(12-15-5-3-4-6-16(15)20)19(24)14-7-8-17-18(11-14)22-10-9-21-17/h3-11,13H,12H2,1-2H3
• InChIKey: NGWCOPPHNWSEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(propan-2-yl)quinoxaline-6-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-isopropylquinoxaline-6-carboxamide
• Synonyms: N-(2-chlorobenzyl)-N-isopropylquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.698954
• LogD (pH = 7.4): 3.6989713
• Log P: 3.6989715
• Molar Refractivity: 94.907 cm^3
• Polarizability: 37.715206 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -4.91
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4