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

• ChemBase ID: 385067
• Molecular Formular: C16H14ClFN4O3
• Molecular Mass: 364.7587632
• Monoisotopic Mass: 364.07384623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1nc(c[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C16H14ClFN4O3/c1-9-5-19-14(21-9)6-20-16(23)12-7-25-15(22-12)8-24-13-3-2-10(18)4-11(13)17/h2-5,7H,6,8H2,1H3,(H,19,21)(H,20,23)
• InChIKey: XESLNIRLGGYXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.132525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94033426
• LogD (pH = 7.4): 1.5531002
• Log P: 1.5725585
• Molar Refractivity: 87.2804 cm^3
• Polarizability: 33.041546 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -4.89
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6