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

• ChemBase ID: 643736
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H15N5O3S/c1-10-21-13-6-11(2-3-15(13)26-10)24-9-12-7-14(22-25-12)17(23)20-8-16-18-4-5-19-16/h2-7H,8-9H2,1H3,(H,18,19)(H,20,23)
• InChIKey: ZZQUIGLVXRCWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.98904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5907259
• LogD (pH = 7.4): 1.2021506
• Log P: 1.2272211
• Molar Refractivity: 94.4622 cm^3
• Polarizability: 36.616127 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.22
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6