N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 854493
• Molecular Formular: C20H17FN4O3
• Molecular Mass: 380.3723832
• Monoisotopic Mass: 380.12846864
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1F)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H17FN4O3/c1-25(10-18-22-14-7-3-4-8-15(14)23-18)20(26)16-11-28-19(24-16)12-27-17-9-5-2-6-13(17)21/h2-9,11H,10,12H2,1H3,(H,22,23)
• InChIKey: VTNYDSNZHVUUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-2-[(2-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3411198
• LogD (pH = 7.4): 2.4636822
• Log P: 2.465548
• Molar Refractivity: 98.7365 cm^3
• Polarizability: 38.531433 Å^3
• Polar Surface Area: 84.25 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: 2.06
• LOG S: -4.42
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6