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

• ChemBase ID: 578296
• Molecular Formular: C20H17FN4O2
• Molecular Mass: 364.3729832
• Monoisotopic Mass: 364.13355402
• SMILES: n1c(oc2c1cc(C(=O)NCCCn1nccc1)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C20H17FN4O2/c21-16-5-1-4-15(12-16)20-24-17-13-14(6-7-18(17)27-20)19(26)22-8-2-10-25-11-3-9-23-25/h1,3-7,9,11-13H,2,8,10H2,(H,22,26)
• InChIKey: CUIWGIDETBCNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4976845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.851058
• LogD (pH = 7.4): 2.851193
• Log P: 2.8511946
• Molar Refractivity: 119.874 cm^3
• Polarizability: 38.517323 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: 3.56
• LOG S: -6.05
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6