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

• ChemBase ID: 561224
• Molecular Formular: C24H24FN3O3
• Molecular Mass: 421.4640632
• Monoisotopic Mass: 421.18016986
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(N2CCOCC2)C1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C24H24FN3O3/c25-19-3-1-16(2-4-19)24-18(12-27-13-20(14-27)28-5-7-29-8-6-28)9-17-10-22-23(31-15-30-22)11-21(17)26-24/h1-4,9-11,20H,5-8,12-15H2
• InChIKey: IQNHGIHGWDFYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}azetidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}azetidin-3-yl)morpholine
• Synonyms: 6-(4-fluorophenyl)-7-{[3-(4-morpholinyl)-1-azetidinyl]methyl}[1,3]dioxolo[4,5-g]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2732561
• LogD (pH = 7.4): 3.006611
• Log P: 3.5596945
• Molar Refractivity: 114.0643 cm^3
• Polarizability: 47.017475 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.01
• LOG S: -2.98
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 4