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

• ChemBase ID: 557406
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O6/c1-3-11(16(21)18-2)20-17(22)12-7-24-15(19-12)8-23-10-4-5-13-14(6-10)26-9-25-13/h4-7,11H,3,8-9H2,1-2H3,(H,18,21)(H,20,22)
• InChIKey: GTHNRJFZUXCIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.279445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.624509
• LogD (pH = 7.4): 0.62450397
• Log P: 0.62450904
• Molar Refractivity: 88.3616 cm^3
• Polarizability: 34.301952 Å^3
• Polar Surface Area: 111.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: -0.01
• LOG S: -3.14
• Polar Surface Area: 111.92 Å^2