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

• ChemBase ID: 784048
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC[C@@H](N)C
• Canonical SMILES: C[C@@H](CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C15H17N3O5/c1-9(16)5-17-15(19)11-6-21-14(18-11)7-20-10-2-3-12-13(4-10)23-8-22-12/h2-4,6,9H,5,7-8,16H2,1H3,(H,17,19)/t9-/m0/s1
• InChIKey: PCOFIFCXUULKCG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7189856
• LogD (pH = 7.4): -1.7020092
• Log P: 0.25809687
• Molar Refractivity: 78.9088 cm^3
• Polarizability: 30.881401 Å^3
• Polar Surface Area: 108.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.53
• LOG S: -2.39
• Polar Surface Area: 108.84 Å^2
• Rotatable Bonds: 6