2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 616297
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C22H27N5O3/c1-17(19-8-13-30-24-19)25(2)22(28)20-16-29-21(23-20)15-27-11-9-26(10-12-27)14-18-6-4-3-5-7-18/h3-8,13,16-17H,9-12,14-15H2,1-2H3
• InChIKey: MKJWHIQBVQPVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.19988121
• LogD (pH = 7.4): 1.4874744
• Log P: 1.9243906
• Molar Refractivity: 113.8259 cm^3
• Polarizability: 43.22728 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.19
• LOG S: -0.76
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 7