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

• ChemBase ID: 397919
• Molecular Formular: C16H17N3O5S
• Molecular Mass: 363.38828
• Monoisotopic Mass: 363.08889166
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CO
• InChI: InChI=1S/C16H17N3O5S/c1-9-17-12-4-11(2-3-14(12)25-9)23-8-15-19-13(7-24-15)16(22)18-10(5-20)6-21/h2-4,7,10,20-21H,5-6,8H2,1H3,(H,18,22)
• InChIKey: OQXGJZOMDXHQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278193
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.045043048
• LogD (pH = 7.4): -0.041919228
• Log P: -0.041874085
• Molar Refractivity: 88.5395 cm^3
• Polarizability: 35.177467 Å^3
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.3
• LOG S: -2.9
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 7