N'-cyclooctyl-N-(1-methoxybutan-2-yl)butanediamide

• ChemBase ID: 502583
• Molecular Formular: C17H32N2O3
• Molecular Mass: 312.44758
• Monoisotopic Mass: 312.24129289
• SMILES: C(=O)(NC1CCCCCCC1)CCC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)CCC(=O)NC1CCCCCCC1)CC
• InChI: InChI=1S/C17H32N2O3/c1-3-14(13-22-2)18-16(20)11-12-17(21)19-15-9-7-5-4-6-8-10-15/h14-15H,3-13H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: CALAOMQISORCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclooctyl-N-(1-methoxybutan-2-yl)butanediamide
• IUPAC Traditional name: N'-cyclooctyl-N-(1-methoxybutan-2-yl)succinamide
• Synonyms: N-cyclooctyl-N'-[1-(methoxymethyl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0155137
• LogD (pH = 7.4): 2.0155137
• Log P: 2.0155137
• Molar Refractivity: 87.1773 cm^3
• Polarizability: 34.427967 Å^3
• Polar Surface Area: 67.43 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: 2.84
• LOG S: -3.91
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8