N-butyl-N-[(3-chlorophenyl)methyl]quinoxaline-5-carboxamide

• ChemBase ID: 509867
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: c1(C(=O)N(Cc2cc(Cl)ccc2)CCCC)c2nccnc2ccc1
• Canonical SMILES: CCCCN(C(=O)c1cccc2c1nccn2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H20ClN3O/c1-2-3-12-24(14-15-6-4-7-16(21)13-15)20(25)17-8-5-9-18-19(17)23-11-10-22-18/h4-11,13H,2-3,12,14H2,1H3
• InChIKey: WWKQNYSRDIBDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(3-chlorophenyl)methyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-butyl-N-[(3-chlorophenyl)methyl]quinoxaline-5-carboxamide
• Synonyms: N-butyl-N-(3-chlorobenzyl)quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.249484
• LogD (pH = 7.4): 4.2494874
• Log P: 4.2494874
• Molar Refractivity: 99.6132 cm^3
• Polarizability: 39.559532 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.1
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6