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

• ChemBase ID: 764967
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CC1)C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H28N4O3/c1-14(2)12-19-3-5-21(6-4-19)17(22)16-11-15(24-18-16)13-20-7-9-23-10-8-20/h11,14H,3-10,12-13H2,1-2H3
• InChIKey: HTGREBXVYKSNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3054031
• LogD (pH = 7.4): 0.45144707
• Log P: 0.75595415
• Molar Refractivity: 93.2888 cm^3
• Polarizability: 35.410202 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.42
• LOG S: -1.75
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 5