2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 667754
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C20H19N3O5/c1-12-4-3-7-21-19(12)13(2)22-20(24)15-9-26-18(23-15)10-25-14-5-6-16-17(8-14)28-11-27-16/h3-9,13H,10-11H2,1-2H3,(H,22,24)/t13-/m0/s1
• InChIKey: SUHSHTZWLDGRPA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212206
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2610204
• LogD (pH = 7.4): 2.3083177
• Log P: 2.3089638
• Molar Refractivity: 98.0088 cm^3
• Polarizability: 37.931942 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -1.81
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6