4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-1-carbaldehyde

• ChemBase ID: 500214
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C1(C(=O)N2CCN(C=O)CC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-12-18-6-8-19(9-7-18)16(21)15-11-14(17-22-15)10-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2
• InChIKey: FHAUMQRYACSKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-1-carbaldehyde
• Synonyms: 4-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359488
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6151243
• LogD (pH = 7.4): 0.6219781
• Log P: 0.6220662
• Molar Refractivity: 80.6373 cm^3
• Polarizability: 31.148762 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: 0.2
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3