2-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 580898
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-25(29-11-10-21-8-4-5-9-22(21)17-29)23-19-31-24(26-23)18-28-14-12-27(13-15-28)16-20-6-2-1-3-7-20/h1-9,19H,10-18H2
• InChIKey: YMQSVXFWYOUTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8252212
• LogD (pH = 7.4): 2.5125782
• Log P: 2.9494975
• Molar Refractivity: 121.7218 cm^3
• Polarizability: 46.49741 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -2.19
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5