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

• ChemBase ID: 555758
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)O
• InChI: InChI=1S/C17H19N3O5S/c1-10-19-13-5-12(3-4-15(13)26-10)24-9-16-20-14(8-25-16)17(22)18-6-11(21)7-23-2/h3-5,8,11,21H,6-7,9H2,1-2H3,(H,18,22)
• InChIKey: BQLWHVUBZVQKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17825
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.59808344
• LogD (pH = 7.4): 0.60120595
• Log P: 0.60125244
• Molar Refractivity: 93.2907 cm^3
• Polarizability: 37.07438 Å^3
• Polar Surface Area: 106.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.03
• LOG S: -3.29
• Polar Surface Area: 106.71 Å^2
• Rotatable Bonds: 8