N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 359243
• Molecular Formular: C19H19FN2O3
• Molecular Mass: 342.3641632
• Monoisotopic Mass: 342.1379707
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O3/c1-24-17-7-3-4-13(10-17)9-16-11-18(25-22-16)19(23)21-12-14-5-2-6-15(20)8-14/h2-8,10,18H,9,11-12H2,1H3,(H,21,23)
• InChIKey: YUADUPCVGWLZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-(3-fluorobenzyl)-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0805
• LogD (pH = 7.4): 3.0825517
• Log P: 3.0825787
• Molar Refractivity: 91.202 cm^3
• Polarizability: 35.063255 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -3.78
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 5