N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase ID: 495692
• Molecular Formular: C23H32F3N3O4
• Molecular Mass: 471.5130896
• Monoisotopic Mass: 471.23449118
• SMILES: N1(C(=O)CCC(F)(F)F)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCC(F)(F)F)CC
• InChI: InChI=1S/C23H32F3N3O4/c1-3-27(4-2)22(32)17-33-19-14-28(13-11-18-8-6-5-7-9-18)21(31)16-29(15-19)20(30)10-12-23(24,25)26/h5-9,19H,3-4,10-17H2,1-2H3
• InChIKey: MWZWFQUWOJQLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-6-yl]oxy}acetamide
• Synonyms: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-6-yl]oxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.289936
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5571324
• LogD (pH = 7.4): 1.5571324
• Log P: 1.5571324
• Molar Refractivity: 117.2804 cm^3
• Polarizability: 44.543743 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -2.72
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 8