2-(azepan-1-yl)-N-[(1-butylpyrrolidin-3-yl)methyl]-2-oxoacetamide

• ChemBase ID: 448400
• Molecular Formular: C17H31N3O2
• Molecular Mass: 309.44694
• Monoisotopic Mass: 309.24162725
• SMILES: C(=O)(C(=O)NCC1CN(CC1)CCCC)N1CCCCCC1
• Canonical SMILES: CCCCN1CCC(C1)CNC(=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H31N3O2/c1-2-3-9-19-12-8-15(14-19)13-18-16(21)17(22)20-10-6-4-5-7-11-20/h15H,2-14H2,1H3,(H,18,21)
• InChIKey: YIQLIRJVHHDEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-[(1-butylpyrrolidin-3-yl)methyl]-2-oxoacetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-[(1-butylpyrrolidin-3-yl)methyl]-2-oxoacetamide
• Synonyms: 2-azepan-1-yl-N-[(1-butylpyrrolidin-3-yl)methyl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9427968
• LogD (pH = 7.4): -0.8862376
• Log P: 1.4966202
• Molar Refractivity: 88.959 cm^3
• Polarizability: 34.527676 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.19
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6