N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 357087
• Molecular Formular: C15H16ClFN2O2
• Molecular Mass: 310.7511432
• Monoisotopic Mass: 310.08843366
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C15H16ClFN2O2/c1-9(2)6-10-7-14(21-19-10)15(20)18-8-11-12(16)4-3-5-13(11)17/h3-5,7,9H,6,8H2,1-2H3,(H,18,20)
• InChIKey: OLUSYOSFGNUIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.75
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.68

JChem

• Molar Refractivity: 79.3544 cm^3
• Polarizability: 29.513794 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.14556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3668206
• LogD (pH = 7.4): 3.366753
• Log P: 3.3668222