N'-cyclooctyl-N-(1H-imidazol-2-ylmethyl)butanediamide

• ChemBase ID: 791199
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c([nH]cc1)CNC(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C16H26N4O2/c21-15(19-12-14-17-10-11-18-14)8-9-16(22)20-13-6-4-2-1-3-5-7-13/h10-11,13H,1-9,12H2,(H,17,18)(H,19,21)(H,20,22)
• InChIKey: MVOXCSWLZIXULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclooctyl-N-(1H-imidazol-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-cyclooctyl-N-(1H-imidazol-2-ylmethyl)succinamide
• Synonyms: N-cyclooctyl-N'-(1H-imidazol-2-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.785065 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.578726
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.169128
• LogD (pH = 7.4): 0.7775235
• Log P: 0.80256134
• Molar Refractivity: 84.0854 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 1.45
• LOG S: -2.67