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

• ChemBase ID: 592287
• Molecular Formular: C23H21N5O3S
• Molecular Mass: 447.50954
• Monoisotopic Mass: 447.13651056
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H21N5O3S/c1-14-24-19-11-15(7-8-21(19)32-14)30-13-16-12-20(27-31-16)23(29)28(2)10-9-22-25-17-5-3-4-6-18(17)26-22/h3-8,11-12H,9-10,13H2,1-2H3,(H,25,26)
• InChIKey: YYEMRIZJXVCJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8628
• LogD (pH = 7.4): 3.0887535
• Log P: 3.092638
• Molar Refractivity: 120.014 cm^3
• Polarizability: 47.741318 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -6.01
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7