N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide

• ChemBase ID: 629281
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c(cnc2c1cccc2)CN(CCC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C21H24N4O/c1-15-8-9-16(2)20(12-15)24-21(26)10-11-25(3)14-17-13-22-18-6-4-5-7-19(18)23-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,26)
• InChIKey: YUYJGAJNPQXBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide
• Synonyms: N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5777402
• LogD (pH = 7.4): 3.1836758
• Log P: 3.4980876
• Molar Refractivity: 104.6146 cm^3
• Polarizability: 41.150955 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.16
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6