3-[(3-fluorophenyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 372326
• Molecular Formular: C22H17FN2O2
• Molecular Mass: 360.3809832
• Monoisotopic Mass: 360.12740601
• SMILES: c1(cc(no1)Cc1cc(F)ccc1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C22H17FN2O2/c23-18-9-3-5-15(11-18)12-19-13-21(27-25-19)22(26)24-14-17-8-4-7-16-6-1-2-10-20(16)17/h1-11,13H,12,14H2,(H,24,26)
• InChIKey: IPHAUTVFDQKIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-(3-fluorobenzyl)-N-(1-naphthylmethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 5.0
• LOG S: -6.22
• Polar Surface Area: 55.13 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.401425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1544695
• LogD (pH = 7.4): 4.1544323
• Log P: 4.1544704
• Molar Refractivity: 101.9452 cm^3
• Polarizability: 39.08731 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5