N'-(3-ethylphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)butanediamide

• ChemBase ID: 536351
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(CN(C(=O)CCC(=O)Nc2cc(ccc2)CC)C)cnc2c1cccc2
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-3-16-7-6-8-17(13-16)25-21(27)11-12-22(28)26(2)15-18-14-23-19-9-4-5-10-20(19)24-18/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,25,27)
• InChIKey: NQDNRQJGGONEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)succinamide
• Synonyms: N'-(3-ethylphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)succinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.31

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.184561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7659674
• LogD (pH = 7.4): 2.7659957
• Log P: 2.765996
• Molar Refractivity: 108.5549 cm^3
• Polarizability: 42.715996 Å^3
• Polar Surface Area: 75.19 Å^2