N-[3-(2-methoxyacetamido)phenyl]azocane-1-carboxamide

• ChemBase ID: 703175
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N1CCCCCCC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCCCCCC1
• InChI: InChI=1S/C17H25N3O3/c1-23-13-16(21)18-14-8-7-9-15(12-14)19-17(22)20-10-5-3-2-4-6-11-20/h7-9,12H,2-6,10-11,13H2,1H3,(H,18,21)(H,19,22)
• InChIKey: ZLALQOAIHOFGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyacetamido)phenyl]azocane-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyacetamido)phenyl]azocane-1-carboxamide
• Synonyms: N-{3-[(2-methoxyacetyl)amino]phenyl}azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.127855
• LogD (pH = 7.4): 2.1278527
• Log P: 2.127855
• Molar Refractivity: 92.0515 cm^3
• Polarizability: 34.089657 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4