2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(4-fluorophenyl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 420161
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H19FN4O2/c1-2-16(14-7-9-15(22)10-8-14)25-21(27)18-12-28-20(24-18)11-26-13-23-17-5-3-4-6-19(17)26/h3-10,12-13,16H,2,11H2,1H3,(H,25,27)
• InChIKey: TXEHDZPBCKTYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.487121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2115324
• LogD (pH = 7.4): 3.483667
• Log P: 3.4891503
• Molar Refractivity: 101.8891 cm^3
• Polarizability: 39.59316 Å^3
• Polar Surface Area: 72.95 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: 3.79
• LOG S: -5.29
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5