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

• ChemBase ID: 818453
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C16H17N3O4S/c1-9(6-20)17-16(21)13-7-23-15(19-13)8-22-11-3-4-14-12(5-11)18-10(2)24-14/h3-5,7,9,20H,6,8H2,1-2H3,(H,17,21)/t9-/m1/s1
• InChIKey: FNHYNDAQECNKEF-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.310881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0018669
• LogD (pH = 7.4): 1.004991
• Log P: 1.0050359
• Molar Refractivity: 86.9958 cm^3
• Polarizability: 34.512093 Å^3
• Polar Surface Area: 97.48 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: 0.1
• LOG S: -3.13
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 6