N-ethyl-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetamido}-N-phenylbenzamide

• ChemBase ID: 794985
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)CN(Cc2ccncc2)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)CN(Cc1ccncc1)C)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-3-28(22-10-5-4-6-11-22)24(30)20-8-7-9-21(16-20)26-23(29)18-27(2)17-19-12-14-25-15-13-19/h4-16H,3,17-18H2,1-2H3,(H,26,29)
• InChIKey: ACXQCLUGYQLWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetamido}-N-phenylbenzamide
• IUPAC Traditional name: N-ethyl-3-{2-[methyl(pyridin-4-ylmethyl)amino]acetamido}-N-phenylbenzamide
• Synonyms: N-ethyl-3-({[methyl(pyridin-4-ylmethyl)amino]acetyl}amino)-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7526145
• LogD (pH = 7.4): 2.8523672
• Log P: 2.9220142
• Molar Refractivity: 120.2037 cm^3
• Polarizability: 45.405804 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.2
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8