N-[(4-fluorophenyl)methyl]-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 832080
• Molecular Formular: C19H19FN2O2
• Molecular Mass: 326.3647632
• Monoisotopic Mass: 326.14305608
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1ccc(F)cc1)C)cc2)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)C
• InChI: InChI=1S/C19H19FN2O2/c1-12(2)18-21-16-10-14(6-9-17(16)24-18)19(23)22(3)11-13-4-7-15(20)8-5-13/h4-10,12H,11H2,1-3H3
• InChIKey: HPULYTVTKILPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(4-fluorobenzyl)-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8516185
• LogD (pH = 7.4): 3.8516197
• Log P: 3.8516197
• Molar Refractivity: 90.066 cm^3
• Polarizability: 35.028492 Å^3
• Polar Surface Area: 46.34 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: 3.71
• LOG S: -4.83
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3