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

• ChemBase ID: 323734
• Molecular Formular: C16H13ClFN3O3S
• Molecular Mass: 381.8091232
• Monoisotopic Mass: 381.03501819
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1ncsc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H13ClFN3O3S/c17-12-5-10(18)1-2-14(12)23-7-15-21-13(6-24-15)16(22)19-4-3-11-8-25-9-20-11/h1-2,5-6,8-9H,3-4,7H2,(H,19,22)
• InChIKey: BTXANTCLKXGFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4634802
• LogD (pH = 7.4): 2.4637597
• Log P: 2.4637694
• Molar Refractivity: 89.7927 cm^3
• Polarizability: 34.11568 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -5.29
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7