2-(2-chloro-4-fluorophenoxymethyl)-N-(2-oxopiperidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 466632
• Molecular Formular: C16H15ClFN3O4
• Molecular Mass: 367.7594032
• Monoisotopic Mass: 367.07351188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H15ClFN3O4/c17-10-6-9(18)3-4-13(10)24-8-14-20-12(7-25-14)16(23)21-11-2-1-5-19-15(11)22/h3-4,6-7,11H,1-2,5,8H2,(H,19,22)(H,21,23)
• InChIKey: PHSLGNWZGFKVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.188004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2744893
• LogD (pH = 7.4): 1.2744831
• Log P: 1.2744893
• Molar Refractivity: 85.8843 cm^3
• Polarizability: 32.77321 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.25
• LOG S: -2.12
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5