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

• ChemBase ID: 489762
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2oc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H14N4O2S/c1-9-17-12-3-2-10(6-13(12)21-9)14(20)16-7-11-8-19-4-5-22-15(19)18-11/h2-3,6,8H,4-5,7H2,1H3,(H,16,20)
• InChIKey: JYBGQFDRIDKCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.26761
• LogD (pH = 7.4): 1.3090972
• Log P: 1.3096544
• Molar Refractivity: 83.5472 cm^3
• Polarizability: 32.61953 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.03
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3