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

• ChemBase ID: 707808
• Molecular Formular: C23H20FN3O3S
• Molecular Mass: 437.4866032
• Monoisotopic Mass: 437.12094074
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC(c1nccs1)C)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1nc2cc3OCOc3cc2cc1CNC(c1nccs1)C
• InChI: InChI=1S/C23H20FN3O3S/c1-14(23-25-5-6-31-23)26-11-17-8-16-9-20-21(30-13-29-20)10-19(16)27-22(17)28-12-15-3-2-4-18(24)7-15/h2-10,14,26H,11-13H2,1H3
• InChIKey: JRNBMCSPHULFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -5.34

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4176579
• LogD (pH = 7.4): 4.5624413
• Log P: 4.6416407
• Molar Refractivity: 114.2418 cm^3
• Polarizability: 45.586514 Å^3
• Polar Surface Area: 65.5 Å^2