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

• ChemBase ID: 656447
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H19N3O6/c1-10(16(21)18-2)6-19-17(22)12-7-24-15(20-12)8-23-11-3-4-13-14(5-11)26-9-25-13/h3-5,7,10H,6,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: UHOZPEBNOICCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-N,2-dimethylpropanamide
• IUPAC Traditional name: 3-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-N,2-dimethylpropanamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-methyl-3-(methylamino)-3-oxopropyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.206553
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31322134
• LogD (pH = 7.4): 0.31321543
• Log P: 0.31322142
• Molar Refractivity: 88.6176 cm^3
• Polarizability: 34.302006 Å^3
• Polar Surface Area: 111.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.69
• LOG S: -2.56
• Polar Surface Area: 111.92 Å^2
• Rotatable Bonds: 7