2-benzyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 685681
• Molecular Formular: C22H18N4O2S
• Molecular Mass: 402.46892
• Monoisotopic Mass: 402.11504684
• SMILES: c12n(cc(n1)CCNC(=O)c1cc3nc(oc3cc1)Cc1ccccc1)ccs2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C22H18N4O2S/c27-21(23-9-8-17-14-26-10-11-29-22(26)24-17)16-6-7-19-18(13-16)25-20(28-19)12-15-4-2-1-3-5-15/h1-7,10-11,13-14H,8-9,12H2,(H,23,27)
• InChIKey: HPXPDAJDVBEDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1953068
• LogD (pH = 7.4): 3.214301
• Log P: 3.214549
• Molar Refractivity: 122.105 cm^3
• Polarizability: 42.929863 Å^3
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -6.66
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 6