N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 518643
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H19FN4O2/c1-10(2)15-9-14(22-24-15)17(23)19-7-3-4-16-20-12-6-5-11(18)8-13(12)21-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UFRJKTSVFUGAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.789783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.396188
• LogD (pH = 7.4): 2.6331165
• Log P: 2.637288
• Molar Refractivity: 87.7693 cm^3
• Polarizability: 33.716125 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.39
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6