2-(2,3-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 664528
• Molecular Formular: C17H16F2N4O3
• Molecular Mass: 362.3307464
• Monoisotopic Mass: 362.11904683
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H16F2N4O3/c1-2-23-10-20-6-11(23)7-21-17(24)13-8-26-15(22-13)9-25-14-5-3-4-12(18)16(14)19/h3-6,8,10H,2,7,9H2,1H3,(H,21,24)
• InChIKey: XPKHSUKGATZIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2,3-difluorophenoxymethyl)-N-[(3-ethylimidazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2,3-difluorophenoxy)methyl]-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.186871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93106127
• LogD (pH = 7.4): 1.3743492
• Log P: 1.4071643
• Molar Refractivity: 88.2963 cm^3
• Polarizability: 32.669106 Å^3
• Polar Surface Area: 82.18 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: 0.26
• LOG S: -3.37
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7