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

• ChemBase ID: 865528
• Molecular Formular: C21H29FN4O3
• Molecular Mass: 404.4783632
• Monoisotopic Mass: 404.22236903
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C21H29FN4O3/c1-16(2)26(12-13-28-3)21(27)18-15-29-20(23-18)14-24-8-10-25(11-9-24)19-7-5-4-6-17(19)22/h4-7,15-16H,8-14H2,1-3H3
• InChIKey: FDQBCAFJJXARBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0296998
• LogD (pH = 7.4): 2.2178783
• Log P: 2.2208924
• Molar Refractivity: 110.1128 cm^3
• Polarizability: 41.340412 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -1.78
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 6