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

• ChemBase ID: 865914
• Molecular Formular: C18H18FN3O3S
• Molecular Mass: 375.4172232
• Monoisotopic Mass: 375.10529067
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1nc(oc1)COc1c(F)cccc1)C
• Canonical SMILES: Cc1sc(c(n1)C(NC(=O)c1coc(n1)COc1ccccc1F)C)C
• InChI: InChI=1S/C18H18FN3O3S/c1-10(17-11(2)26-12(3)21-17)20-18(23)14-8-25-16(22-14)9-24-15-7-5-4-6-13(15)19/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: RVHHPBVHEQIAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.167695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9570856
• LogD (pH = 7.4): 2.9603531
• Log P: 2.9604018
• Molar Refractivity: 94.2794 cm^3
• Polarizability: 35.630234 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -5.45
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6