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

• ChemBase ID: 321851
• Molecular Formular: C19H16N6O2S
• Molecular Mass: 392.43434
• Monoisotopic Mass: 392.10554478
• SMILES: c12n(cc(n1)CNC(=O)c1nc(oc1)Cn1cnc3c1cccc3)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H16N6O2S/c1-12-7-24-8-13(22-19(24)28-12)6-20-18(26)15-10-27-17(23-15)9-25-11-21-14-4-2-3-5-16(14)25/h2-5,7-8,10-11H,6,9H2,1H3,(H,20,26)
• InChIKey: RATNJORSEWTNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.653858
• LogD (pH = 7.4): 1.9489021
• Log P: 1.9546884
• Molar Refractivity: 114.7184 cm^3
• Polarizability: 39.687202 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: 2.13
• LOG S: -5.47
• Polar Surface Area: 90.25 Å^2
• Rotatable Bonds: 5