2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 755201
• Molecular Formular: C15H13N7O3S
• Molecular Mass: 371.37382
• Monoisotopic Mass: 371.08005831
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H13N7O3S/c1-8-17-10-4-9(2-3-12(10)26-8)24-7-14-18-11(6-25-14)15(23)16-5-13-19-21-22-20-13/h2-4,6H,5,7H2,1H3,(H,16,23)(H,19,20,21,22)
• InChIKey: NQVWHKUNPQZYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1271296
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8700168
• LogD (pH = 7.4): -1.27091
• Log P: 0.03333722
• Molar Refractivity: 92.4849 cm^3
• Polarizability: 34.95041 Å^3
• Polar Surface Area: 131.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.74
• LOG S: -2.58
• Polar Surface Area: 131.71 Å^2
• Rotatable Bonds: 6