N-[4-methyl-3-(3-methylbenzamido)phenyl]quinoxaline-5-carboxamide

• ChemBase ID: 652901
• Molecular Formular: C24H20N4O2
• Molecular Mass: 396.4412
• Monoisotopic Mass: 396.1586259
• SMILES: c1(C(=O)Nc2cc(NC(=O)c3cc(ccc3)C)c(cc2)C)c2nccnc2ccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cc(ccc1C)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H20N4O2/c1-15-5-3-6-17(13-15)23(29)28-21-14-18(10-9-16(21)2)27-24(30)19-7-4-8-20-22(19)26-12-11-25-20/h3-14H,1-2H3,(H,27,30)(H,28,29)
• InChIKey: TZJYYMJNQPGSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-3-(3-methylbenzamido)phenyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[4-methyl-3-(3-methylbenzamido)phenyl]quinoxaline-5-carboxamide
• Synonyms: N-{4-methyl-3-[(3-methylbenzoyl)amino]phenyl}quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.226698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5096884
• LogD (pH = 7.4): 4.5096846
• Log P: 4.5096908
• Molar Refractivity: 118.5998 cm^3
• Polarizability: 44.823875 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.94
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4