4-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 687459
• Molecular Formular: C19H21ClFN3O2
• Molecular Mass: 377.8403432
• Monoisotopic Mass: 377.13063283
• SMILES: c1(n(nc(n1)CC)Cc1c(Cl)cccc1F)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: CCc1nc(n(n1)Cc1c(F)cccc1Cl)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C19H21ClFN3O2/c1-2-16-22-18(13-10-17(25)26-19(13)8-3-4-9-19)24(23-16)11-12-14(20)6-5-7-15(12)21/h5-7,13H,2-4,8-11H2,1H3
• InChIKey: YUNVMOBHOBSVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-{2-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl}-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-[1-(2-chloro-6-fluorobenzyl)-3-ethyl-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.236064
• LogD (pH = 7.4): 4.2361097
• Log P: 4.23611
• Molar Refractivity: 107.5144 cm^3
• Polarizability: 36.87417 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.11
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4