N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase ID: 691585
• Molecular Formular: C14H14FN5O3
• Molecular Mass: 319.2910632
• Monoisotopic Mass: 319.10806755
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C14H14FN5O3/c1-20(14(21)13-19-18-12(23-13)7-22-2)6-11-16-9-4-3-8(15)5-10(9)17-11/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: WFTQOAYTOAFVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34393725
• LogD (pH = 7.4): -0.19659595
• Log P: -0.19423427
• Molar Refractivity: 79.2932 cm^3
• Polarizability: 30.034637 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.03
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5