[(4-chloro-3-fluorophenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 384578
• Molecular Formular: C12H12ClFN2O
• Molecular Mass: 254.6878832
• Monoisotopic Mass: 254.06221891
• SMILES: n1c(cco1)CN(Cc1cc(c(cc1)Cl)F)C
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C12H12ClFN2O/c1-16(8-10-4-5-17-15-10)7-9-2-3-11(13)12(14)6-9/h2-6H,7-8H2,1H3
• InChIKey: QTCIYCQBDSJXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-3-fluorophenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC Traditional name: [(4-chloro-3-fluorophenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• Synonyms: (4-chloro-3-fluorobenzyl)(isoxazol-3-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9605057
• LogD (pH = 7.4): 2.7979758
• Log P: 2.8318796
• Molar Refractivity: 65.1543 cm^3
• Polarizability: 24.557795 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -2.16
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4