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

• ChemBase ID: 520630
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-18(2)9-10-24(3)22(27)20-17-28-21(23-20)16-26-13-11-25(12-14-26)15-19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3
• InChIKey: IINLEWMCBLFHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6717261
• LogD (pH = 7.4): 2.3591006
• Log P: 2.796054
• Molar Refractivity: 112.2218 cm^3
• Polarizability: 43.159637 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -1.09
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 7