2-[(2-fluorophenyl)methyl]-N-(2-phenoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 489053
• Molecular Formular: C23H19FN2O3
• Molecular Mass: 390.4069632
• Monoisotopic Mass: 390.1379707
• SMILES: n1c(oc2c1ccc(C(=O)NCCOc1ccccc1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCOc1ccccc1
• InChI: InChI=1S/C23H19FN2O3/c24-19-9-5-4-6-16(19)15-22-26-20-11-10-17(14-21(20)29-22)23(27)25-12-13-28-18-7-2-1-3-8-18/h1-11,14H,12-13,15H2,(H,25,27)
• InChIKey: WTNFDXVMWUWUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-(2-phenoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-(2-phenoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-(2-phenoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1383357
• LogD (pH = 7.4): 4.1383376
• Log P: 4.138338
• Molar Refractivity: 106.6294 cm^3
• Polarizability: 41.619278 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -6.05
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7