N-[2-(benzyloxy)ethyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 370474
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(C(=O)NCCOCc2ccccc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-19-12-7-3-6-10-16(19)17(20)18-11-13-21-14-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3,(H,18,20)
• InChIKey: GKEVVZCDQUZXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)ethyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[2-(benzyloxy)ethyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[2-(benzyloxy)ethyl]-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32853147
• LogD (pH = 7.4): 1.4450363
• Log P: 2.269275
• Molar Refractivity: 84.936 cm^3
• Polarizability: 33.280834 Å^3
• Polar Surface Area: 41.57 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: 2.22
• LOG S: -3.21
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6