N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 624535
• Molecular Formular: C22H32FN5O2
• Molecular Mass: 417.5201832
• Monoisotopic Mass: 417.25400351
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)(C)C)C
• InChI: InChI=1S/C22H32FN5O2/c1-22(2,16-26(3)4)15-24-21(29)18-14-30-20(25-18)13-27-9-11-28(12-10-27)19-8-6-5-7-17(19)23/h5-8,14H,9-13,15-16H2,1-4H3,(H,24,29)
• InChIKey: RSTCQIMOQXWHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2396755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2017493
• LogD (pH = 7.4): 0.40469143
• Log P: 2.3210883
• Molar Refractivity: 116.649 cm^3
• Polarizability: 43.98314 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -2.89
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 7