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

• ChemBase ID: 450259
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N3O4S/c1-10(2)14(7-22)21-18(23)15-8-25-17(20-15)9-24-12-4-5-16-13(6-12)19-11(3)26-16/h4-6,8,10,14,22H,7,9H2,1-3H3,(H,21,23)/t14-/m1/s1
• InChIKey: IAVLBJJHURFWIN-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.304205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8893621
• LogD (pH = 7.4): 1.8924862
• Log P: 1.8925312
• Molar Refractivity: 95.9914 cm^3
• Polarizability: 38.176342 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -2.77
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7