(2S,3R)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-3-hydroxybutanamide

• ChemBase ID: 376514
• Molecular Formular: C16H17N3O7
• Molecular Mass: 363.32208
• Monoisotopic Mass: 363.1066499
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C16H17N3O7/c1-8(20)14(15(17)21)19-16(22)10-5-24-13(18-10)6-23-9-2-3-11-12(4-9)26-7-25-11/h2-5,8,14,20H,6-7H2,1H3,(H2,17,21)(H,19,22)/t8-,14+/m1/s1
• InChIKey: DTVJIOHVKORTQO-CLAHSXSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-3-hydroxybutanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.250062
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7520244
• LogD (pH = 7.4): -0.7520297
• Log P: -0.75202435
• Molar Refractivity: 84.9034 cm^3
• Polarizability: 33.16933 Å^3
• Polar Surface Area: 146.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -0.39
• LOG S: -2.83
• Polar Surface Area: 146.14 Å^2
• Rotatable Bonds: 7