1-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase ID: 699081
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: C(c1cc(CNC(=O)C2(COC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-21-10-14(6-3-7-14)13(20)19-9-11-4-2-5-12(8-11)15(16,17)18/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: VJFYRHIYELTUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-[3-(trifluoromethyl)benzyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.938444
• LogD (pH = 7.4): 2.9384437
• Log P: 2.938444
• Molar Refractivity: 72.976 cm^3
• Polarizability: 27.344374 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -3.01
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6