methyl 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]acetate

• ChemBase ID: 440588
• Molecular Formular: C19H23FN4O4
• Molecular Mass: 390.4087232
• Monoisotopic Mass: 390.17033346
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C19H23FN4O4/c1-22(12-18(25)27-2)19(26)15-13-28-17(21-15)11-23-7-9-24(10-8-23)16-6-4-3-5-14(16)20/h3-6,13H,7-12H2,1-2H3
• InChIKey: QHERIIBCFVILRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]acetate
• IUPAC Traditional name: methyl 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]acetate
• Synonyms: methyl N-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-N-methylglycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9271878
• LogD (pH = 7.4): 1.1153487
• Log P: 1.1183623
• Molar Refractivity: 100.7556 cm^3
• Polarizability: 37.808 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.49
• LOG S: -1.23
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 6