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

• ChemBase ID: 540301
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: n1c(oc2c1cc(C(=O)NCCCn1nc(cc1C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C22H21FN4O2/c1-14-11-15(2)27(26-14)10-4-9-24-21(28)16-7-8-20-19(13-16)25-22(29-20)17-5-3-6-18(23)12-17/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,24,28)
• InChIKey: DBZCOFDNRFFFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4976845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1790664
• LogD (pH = 7.4): 3.1820874
• Log P: 3.182126
• Molar Refractivity: 129.6152 cm^3
• Polarizability: 42.039368 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: 4.09
• LOG S: -7.29
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6