N-benzyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 706758
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCN(CC1)CC)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-3-22-10-12-23(13-11-22)16-18-14-19(21-26-18)20(25)24(4-2)15-17-8-6-5-7-9-17/h5-9,14H,3-4,10-13,15-16H2,1-2H3
• InChIKey: LZQKIMRESFNHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-benzyl-N-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.16
• LOG S: -2.97
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.10960696
• LogD (pH = 7.4): 1.6214128
• Log P: 2.1682405
• Molar Refractivity: 104.5799 cm^3
• Polarizability: 39.48091 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4