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

• ChemBase ID: 598554
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CO
• InChI: InChI=1S/C17H19N3O4S/c1-3-11(7-21)19-17(22)14-8-24-16(20-14)9-23-12-4-5-15-13(6-12)18-10(2)25-15/h4-6,8,11,21H,3,7,9H2,1-2H3,(H,19,22)/t11-/m0/s1
• InChIKey: HIXOEJLXMTVNSC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.64
• LOG S: -2.38
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 1.5243893
• LogD (pH = 7.4): 1.5275135
• Log P: 1.5275583
• Molar Refractivity: 91.5198 cm^3
• Polarizability: 36.343586 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.307546
• H Acceptors: 5
• H Donor: 2