N'-cyclooctyl-N-[(5-ethylpyridin-2-yl)methyl]butanediamide

• ChemBase ID: 625667
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: n1c(CNC(=O)CCC(=O)NC2CCCCCCC2)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-16-10-11-18(21-14-16)15-22-19(24)12-13-20(25)23-17-8-6-4-3-5-7-9-17/h10-11,14,17H,2-9,12-13,15H2,1H3,(H,22,24)(H,23,25)
• InChIKey: HYENUYGUAWVMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclooctyl-N-[(5-ethylpyridin-2-yl)methyl]butanediamide
• IUPAC Traditional name: N'-cyclooctyl-N-[(5-ethylpyridin-2-yl)methyl]succinamide
• Synonyms: N-cyclooctyl-N'-[(5-ethylpyridin-2-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.246443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.620029
• LogD (pH = 7.4): 2.6689901
• Log P: 2.6696544
• Molar Refractivity: 98.7667 cm^3
• Polarizability: 38.659836 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -3.11