2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 481331
• Molecular Formular: C18H14N6O2S
• Molecular Mass: 378.40776
• Monoisotopic Mass: 378.08989472
• SMILES: c12nc(cn1ccs2)CNC(=O)c1nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H14N6O2S/c25-17(19-7-12-8-23-5-6-27-18(23)21-12)14-10-26-16(22-14)9-24-11-20-13-3-1-2-4-15(13)24/h1-6,8,10-11H,7,9H2,(H,19,25)
• InChIKey: ALZRNMBOZLYZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0213028
• LogD (pH = 7.4): 1.3032154
• Log P: 1.3088276
• Molar Refractivity: 109.6621 cm^3
• Polarizability: 37.93328 Å^3
• Polar Surface Area: 90.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -4.87
• Polar Surface Area: 90.25 Å^2
• Rotatable Bonds: 5