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

• ChemBase ID: 414866
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: C1(C(=O)N(CC2OCCC2)CCC)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCCN(C(=O)C1ON=C(C1)Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H25FN2O3/c1-2-9-22(13-17-4-3-10-24-17)19(23)18-12-16(21-25-18)11-14-5-7-15(20)8-6-14/h5-8,17-18H,2-4,9-13H2,1H3
• InChIKey: ROKYHRNSKFBNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359563
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.033703
• LogD (pH = 7.4): 3.0373259
• Log P: 3.0373724
• Molar Refractivity: 92.5502 cm^3
• Polarizability: 35.823647 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.56
• LOG S: -2.82
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5