1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-propylpiperazine

• ChemBase ID: 331741
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1noc(c1)CN1CCN(CC1)CC
• InChI: InChI=1S/C18H31N5O2/c1-3-5-21-10-12-23(13-11-21)18(24)17-14-16(25-19-17)15-22-8-6-20(4-2)7-9-22/h14H,3-13,15H2,1-2H3
• InChIKey: RWUMYAMNZXIUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-propylpiperazine
• IUPAC Traditional name: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-propylpiperazine
• Synonyms: 1-ethyl-4-({3-[(4-propylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0616357
• LogD (pH = 7.4): 0.09294262
• Log P: 0.8134093
• Molar Refractivity: 100.5414 cm^3
• Polarizability: 38.062668 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.49
• LOG S: -1.79
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 6