N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 780979
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: n1c(oc2c1cc(C(=O)NCCc1c([nH]nc1C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H19FN4O2/c1-12-17(13(2)26-25-12)8-9-23-20(27)14-6-7-19-18(11-14)24-21(28-19)15-4-3-5-16(22)10-15/h3-7,10-11H,8-9H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: PGQOTUSQEBCHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4137125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.20651
• LogD (pH = 7.4): 3.2098608
• Log P: 3.2099037
• Molar Refractivity: 114.8124 cm^3
• Polarizability: 40.197865 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -6.47
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5