6-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase ID: 496990
• Molecular Formular: C24H20FN3O3
• Molecular Mass: 417.4323032
• Monoisotopic Mass: 417.14886974
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H20FN3O3/c25-18-7-5-16(6-8-18)23-4-2-12-28(23)24(29)22-14-20(31-27-22)15-30-19-9-10-21-17(13-19)3-1-11-26-21/h1,3,5-11,13-14,23H,2,4,12,15H2
• InChIKey: HTILNGQVSUUKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC Traditional name: 6-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• Synonyms: 6-[(3-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9464533
• LogD (pH = 7.4): 3.9981267
• Log P: 3.9988313
• Molar Refractivity: 112.9146 cm^3
• Polarizability: 43.75729 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.01
• LOG S: -6.02
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5