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

• ChemBase ID: 862097
• Molecular Formular: C16H13ClFN3O3S
• Molecular Mass: 381.8091232
• Monoisotopic Mass: 381.03501819
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C16H13ClFN3O3S/c1-9-20-11(8-25-9)5-19-16(22)13-6-24-15(21-13)7-23-14-3-2-10(18)4-12(14)17/h2-4,6,8H,5,7H2,1H3,(H,19,22)
• InChIKey: PAZYNXBPWBDSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.023831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3488274
• LogD (pH = 7.4): 2.3497996
• Log P: 2.3498213
• Molar Refractivity: 89.534 cm^3
• Polarizability: 34.03964 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: 2.95
• LOG S: -5.26
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6