N'-cyclooctyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]butanediamide

• ChemBase ID: 778107
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: C(=O)(NC1CCCCCCC1)CCC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCCC1)NCCSc1ccccn1
• InChI: InChI=1S/C19H29N3O2S/c23-17(20-14-15-25-19-10-6-7-13-21-19)11-12-18(24)22-16-8-4-2-1-3-5-9-16/h6-7,10,13,16H,1-5,8-9,11-12,14-15H2,(H,20,23)(H,22,24)
• InChIKey: DHENYLJGWYGBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclooctyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]butanediamide
• IUPAC Traditional name: N'-cyclooctyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]succinamide
• Synonyms: N-cyclooctyl-N'-[2-(pyridin-2-ylthio)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6668582
• LogD (pH = 7.4): 2.6703844
• Log P: 2.6704295
• Molar Refractivity: 102.3987 cm^3
• Polarizability: 39.96084 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: 3.5
• LOG S: -4.83
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8