4-{[3-(4-butylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase ID: 769177
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-2-3-4-19-5-7-21(8-6-19)17(22)16-13-15(24-18-16)14-20-9-11-23-12-10-20/h13H,2-12,14H2,1H3
• InChIKey: NNQTWHFRQLWJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-butylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(4-butylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• Synonyms: 4-({3-[(4-butylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0983908
• LogD (pH = 7.4): 0.59226984
• Log P: 0.83555
• Molar Refractivity: 93.4182 cm^3
• Polarizability: 35.410202 Å^3
• Polar Surface Area: 62.05 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: -1.24
• LOG S: -1.9
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 6