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

• ChemBase ID: 850614
• Molecular Formular: C24H18F2N2O2
• Molecular Mass: 404.4087264
• Monoisotopic Mass: 404.13363427
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCc1cc(F)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCc1cccc(c1)F
• InChI: InChI=1S/C24H18F2N2O2/c25-19-6-4-16(5-7-19)24-18(13-27-12-15-2-1-3-20(26)8-15)9-17-10-22-23(30-14-29-22)11-21(17)28-24/h1-11,27H,12-14H2
• InChIKey: CBISNGNVDYAVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2931366
• LogD (pH = 7.4): 3.7256675
• Log P: 5.3554354
• Molar Refractivity: 108.8038 cm^3
• Polarizability: 44.446053 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -4.71
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5