2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 661890
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H26FN3O3/c1-20(2)17(14-7-4-5-8-15(14)19)18(24)22-10-6-9-21(11-12-22)16(23)13-25-3/h4-5,7-8,17H,6,9-13H2,1-3H3
• InChIKey: UOCPWZMRGLSWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(2-fluorophenyl)-2-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824694
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5248096
• LogD (pH = 7.4): 0.31355646
• Log P: 0.34754574
• Molar Refractivity: 93.9027 cm^3
• Polarizability: 36.03058 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -2.91
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5