2-benzyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 497633
• Molecular Formular: C21H18N4O2S
• Molecular Mass: 390.45822
• Monoisotopic Mass: 390.11504684
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2nc(oc2cc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C21H18N4O2S/c26-20(22-12-16-13-25-8-9-28-21(25)23-16)15-6-7-18-17(11-15)24-19(27-18)10-14-4-2-1-3-5-14/h1-7,11,13H,8-10,12H2,(H,22,26)
• InChIKey: AGHWPTVNIBHHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.101955
• LogD (pH = 7.4): 3.1434371
• Log P: 3.143994
• Molar Refractivity: 108.2691 cm^3
• Polarizability: 42.19914 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -6.27
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5