2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 847987
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O5/c1-10(2)6-17-16(19)12-7-21-15(18-12)8-20-11-3-4-13-14(5-11)23-9-22-13/h3-5,7H,1,6,8-9H2,2H3,(H,17,19)
• InChIKey: OLSCSFAGRGOJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6131166
• LogD (pH = 7.4): 1.6131109
• Log P: 1.6131167
• Molar Refractivity: 79.9849 cm^3
• Polarizability: 30.929733 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -3.1
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6