2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 544982
• Molecular Formular: C17H16FN3O3S
• Molecular Mass: 361.3906432
• Monoisotopic Mass: 361.08964061
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C17H16FN3O3S/c1-11(15-7-19-10-25-15)21(2)17(22)14-8-24-16(20-14)9-23-13-5-3-4-12(18)6-13/h3-8,10-11H,9H2,1-2H3
• InChIKey: YEWZCURNFHTGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3138642
• LogD (pH = 7.4): 2.3139298
• Log P: 2.3139305
• Molar Refractivity: 89.9103 cm^3
• Polarizability: 33.960598 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.08
• LOG S: -3.21
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6