2-{1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 615165
• Molecular Formular: C14H14ClFN2S
• Molecular Mass: 296.7907632
• Monoisotopic Mass: 296.05502536
• SMILES: N1(Cc2c(F)cccc2Cl)C(c2nccs2)CCC1
• Canonical SMILES: Fc1cccc(c1CN1CCCC1c1nccs1)Cl
• InChI: InChI=1S/C14H14ClFN2S/c15-11-3-1-4-12(16)10(11)9-18-7-2-5-13(18)14-17-6-8-19-14/h1,3-4,6,8,13H,2,5,7,9H2
• InChIKey: MARWYMOKICUJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)pyrrolidin-2-yl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1437433
• LogD (pH = 7.4): 3.7199514
• Log P: 3.7355752
• Molar Refractivity: 76.0562 cm^3
• Polarizability: 29.269503 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -2.87
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3