N'-(3-ethylphenyl)-N-[1-(pyridin-2-yl)propan-2-yl]butanediamide

• ChemBase ID: 860594
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-16-7-6-9-18(14-16)23-20(25)11-10-19(24)22-15(2)13-17-8-4-5-12-21-17/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: NGXSKMWCCZJEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[1-(pyridin-2-yl)propan-2-yl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[1-(pyridin-2-yl)propan-2-yl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-(1-methyl-2-pyridin-2-ylethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6091228
• LogD (pH = 7.4): 2.651828
• Log P: 2.6524029
• Molar Refractivity: 99.2271 cm^3
• Polarizability: 37.923603 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -2.44
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8