1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}azepane-2-carboxamide

• ChemBase ID: 422987
• Molecular Formular: C17H23F3N2O
• Molecular Mass: 328.3725296
• Monoisotopic Mass: 328.17624803
• SMILES: C(c1c(CCNC(=O)C2N(C)CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-22-12-6-2-3-9-15(22)16(23)21-11-10-13-7-4-5-8-14(13)17(18,19)20/h4-5,7-8,15H,2-3,6,9-12H2,1H3,(H,21,23)
• InChIKey: JUNRGGPLNQIINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}azepane-2-carboxamide
• Synonyms: 1-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7643864
• LogD (pH = 7.4): 2.5361035
• Log P: 3.4827602
• Molar Refractivity: 84.6212 cm^3
• Polarizability: 31.759478 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.1
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5