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

• ChemBase ID: 755523
• Molecular Formular: C17H15ClFN3O3S
• Molecular Mass: 395.8357032
• Monoisotopic Mass: 395.05066826
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H15ClFN3O3S/c1-10-20-12(9-26-10)6-22(2)17(23)14-7-25-16(21-14)8-24-15-4-3-11(19)5-13(15)18/h3-5,7,9H,6,8H2,1-2H3
• InChIKey: IWVUTKCUCSLHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5725155
• LogD (pH = 7.4): 2.573485
• Log P: 2.5734973
• Molar Refractivity: 94.4307 cm^3
• Polarizability: 35.855305 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: 2.21
• LOG S: -4.08
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6