[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})methylamine

• ChemBase ID: 519661
• Molecular Formular: C23H21FN4O3
• Molecular Mass: 420.4362432
• Monoisotopic Mass: 420.15976877
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1nc(on1)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1onc(n1)CN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H21FN4O3/c1-3-22-26-21(27-31-22)12-28(2)11-16-8-15-9-19-20(30-13-29-19)10-18(15)25-23(16)14-4-6-17(24)7-5-14/h4-10H,3,11-13H2,1-2H3
• InChIKey: FJDPYXSFLKQQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})methylamine
• IUPAC Traditional name: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})methylamine
• Synonyms: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.094776
• LogD (pH = 7.4): 4.788769
• Log P: 4.811167
• Molar Refractivity: 113.0765 cm^3
• Polarizability: 45.3455 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.19
• LOG S: -4.83
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 6