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

• ChemBase ID: 681531
• Molecular Formular: C25H21FN2O2
• Molecular Mass: 400.4448432
• Monoisotopic Mass: 400.15870614
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCCc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCCc1ccccc1
• InChI: InChI=1S/C25H21FN2O2/c26-21-8-6-18(7-9-21)25-20(15-27-11-10-17-4-2-1-3-5-17)12-19-13-23-24(30-16-29-23)14-22(19)28-25/h1-9,12-14,27H,10-11,15-16H2
• InChIKey: UAHRBOVURATBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.279319
• LogD (pH = 7.4): 2.9435656
• Log P: 5.5013947
• Molar Refractivity: 113.3424 cm^3
• Polarizability: 46.615604 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 5.57
• LOG S: -4.83