2-(3-fluorophenoxymethyl)-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 467230
• Molecular Formular: C20H17FN4O3
• Molecular Mass: 380.3723832
• Monoisotopic Mass: 380.12846864
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C20H17FN4O3/c1-12-5-6-15-16(7-12)24-18(23-15)9-22-20(26)17-10-28-19(25-17)11-27-14-4-2-3-13(21)8-14/h2-8,10H,9,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KKOKUTMVCDPDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.594617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4808626
• LogD (pH = 7.4): 2.7503123
• Log P: 2.7552934
• Molar Refractivity: 98.881 cm^3
• Polarizability: 38.454266 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: 2.01
• LOG S: -3.68
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6