N-(2-ethoxyphenyl)-N'-[4-(pyridin-2-yl)butyl]propanediamide

• ChemBase ID: 694247
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCCCc1ncccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-2-26-18-12-4-3-11-17(18)23-20(25)15-19(24)22-14-8-6-10-16-9-5-7-13-21-16/h3-5,7,9,11-13H,2,6,8,10,14-15H2,1H3,(H,22,24)(H,23,25)
• InChIKey: PDOAKBWTXSKGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-N'-[4-(pyridin-2-yl)butyl]propanediamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-N'-[4-(pyridin-2-yl)butyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-(4-pyridin-2-ylbutyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9449568
• LogD (pH = 7.4): 2.271046
• Log P: 2.27757
• Molar Refractivity: 101.1847 cm^3
• Polarizability: 38.605633 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -1.97
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 10